ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4112039

COc1ccc(c(c1)OC(=O)c2cccc(c2)[N+](=O)[O-])C(=O)C=Cc3ccc(c(c3)OC)OC

Chemical ID:

4112039

Name [?]:

[2-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-5-methoxy-phenyl] 3-nitrobenzoate

SMILES [?]:

COc1ccc(c(c1)OC(=O)c2cccc(c2)[N+](=O)[O-])C(=O)C=Cc3ccc(c(c3)OC)OC

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,34,32,14,13,15,24,26,4,5,23,27,30,17,8,25,12,16,3,6,21,28,7,29,10,18,22,11,19,20,2,33,31,9/E:(29,30)/CRV:26.5/rA:34nCOCCCCCCOCOCCCCCCN+OO-COCCCCCCCCOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s6;d21;s21;w23;s24;s25;d26;s27;d28;d25s29;s29;s31;s28;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	3.27193
Area:	664.672
Solvation:	-13.3449
Coulombic:	-59.9352

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