ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4312029

CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)c3cc4c(cc3[N+](=O)[O-])OCO4)C(=O)OCc5ccc(cc5)OC

Chemical ID:

4312029

Name [?]:

(4-methoxyphenyl)methyl 2,7,7-trimethyl-4-(6-nitrobenzo[1,3]dioxol-5-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

SMILES [?]:

CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)c3cc4c(cc3[N+](=O)[O-])OCO4)C(=O)OCc5ccc(cc5)OC

InChi [?]:

InChI=1/C28H28N2O8/c1-15-24(27(32)36-13-16-5-7-17(35-4)8-6-16)25(26-19(29-15)11-28(2,3)12-21(26)31)18-9-22-23(38-14-37-22)10-20(18)30(33)34/h5-10,25,29H,11-14H2,1-4H3

InChi Info:

AuxInfo=1/0/N:1,13,14,38,32,36,33,35,16,19,8,10,30,25,2,31,34,15,6,20,11,17,18,3,4,5,27,9,7,21,12,28,22,23,37,29,26,24/E:(2,3)(5,6)(7,8)(33,34)/CRV:30.5/rA:38cCCCCCCNCCCCOCCCCCCCCN+OO-OCOCOOCCCCCCCOC/rB:s1;d2;s3;s4;d5;s2s6;s6;s8;s9;s5s10;d11;s9;s9;s4;s15;d16;s17;d18;d15s19;s20;d21;s21;s18;s24;s17s25;s3;d27;s27;s29;s30;s31;d32;s33;d34;d31s35;s34;s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₈N₂O₈
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	6.44648
Area:	659.498
Solvation:	-10.041
Coulombic:	-72.3172

Bond Count [?]

All:	42
Single:	31
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	520.531
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	4.46
LogP (Chemaxon):	2.93

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value