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Chemical ID: 7040277

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

Chemical ID:

7040277

Name [?]:

[4-[3-(2,5-dimethoxyphenyl)-3-oxo-prop-1-enyl]-2-methoxy-phenyl] 4-nitrobenzoate

SMILES [?]:

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

InChi [?]:

InChI=1/C25H21NO8/c1-31-19-10-13-22(32-2)20(15-19)21(27)11-4-16-5-12-23(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:1,34,20,12,14,25,29,26,28,4,11,15,5,18,8,13,24,27,3,7,9,6,16,17,22,30,10,23,31,32,2,33,19,21/E:(6,7)(8,9)(29,30)/CRV:26.5/rA:34nCOCCCCCCCOCCCCCCCCOCOCOCCCCCCN+OO-OC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;d30;s30;s6;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	5.11083
Area:	724.48
Solvation:	-13.0012
Coulombic:	-60.6482

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