ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7040276

COc1ccc(c(c1)OC)C(=O)C=Cc2ccc(c(c2)OC)OC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

7040276

Name [?]:

[4-[3-(2,4-dimethoxyphenyl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 4-nitrobenzoate

SMILES [?]:

COc1ccc(c(c1)OC)C(=O)C=Cc2ccc(c(c2)OC)OC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H21NO8/c1-31-19-10-11-20(23(15-19)32-2)21(27)12-4-16-5-13-22(24(14-16)33-3)34-25(28)17-6-8-18(9-7-17)26(29)30/h4-15H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,10,22,14,16,27,31,28,30,4,5,13,17,20,8,15,26,29,3,6,11,18,7,19,24,32,12,25,33,34,2,9,21,23/E:(6,7)(8,9)(29,30)/CRV:26.5/rA:34nCOCCCCCCOCCOCCCCCCCCOCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;d24;s24;s26;d27;s28;d29;d26s30;s29;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁NO₈
All Atoms:	55
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	5.01637
Area:	723.587
Solvation:	-13.0733
Coulombic:	-60.8124

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	10
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	463.436
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	4.6
LogP (Chemaxon):	4.44

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