ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6862989

CC(C)(C)c1ccc(cc1)c2c(c(=O)c3cc(ccc3o2)Cl)OCC(=O)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

6862989

Name [?]:

6-chloro-3-[2-(4-nitrophenyl)-2-oxo-ethoxy]-2-(4-tert-butylphenyl)-chromen-4-one

SMILES [?]:

CC(C)(C)c1ccc(cc1)c2c(c(=O)c3cc(ccc3o2)Cl)OCC(=O)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C27H22ClNO6/c1-27(2,3)18-8-4-17(5-9-18)25-26(24(31)21-14-19(28)10-13-23(21)35-25)34-15-22(30)16-6-11-20(12-7-16)29(32)33/h4-14H,15H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,4,7,9,28,32,6,10,18,29,31,19,16,24,27,8,5,17,30,15,25,20,13,11,12,2,22,33,26,14,34,35,23,21/E:(1,2,3)(4,5)(6,7)(8,9)(11,12)(32,33)/CRV:29.5/rA:35nCCCCCCCCCCCCCOCCCCCCOClOCCOCCCCCCN+OO-/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s12;d13;s13;s15;d16;s17;d18;d15s19;s11s20;s17;s12;s23;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₂ClNO₆
All Atoms:	57
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	7.45345
Area:	731.109
Solvation:	-10.8243
Coulombic:	-46.3944

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	491.919
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	7.4
LogP (Chemaxon):	6.53

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