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Chemical ID: 7040025

COc1ccc(c(c1)OC)C(=O)C=Cc2ccccc2OC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

7040025

Name [?]:

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

SMILES [?]:

COc1ccc(c(c1)OC)C(=O)C=Cc2ccccc2OC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H19NO7/c1-30-19-12-13-20(23(15-19)31-2)21(26)14-9-16-5-3-4-6-22(16)32-24(27)17-7-10-18(11-8-17)25(28)29/h3-15H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,10,17,18,16,19,25,29,14,26,28,4,5,13,8,15,24,27,3,6,11,20,7,22,30,12,23,31,32,2,9,21/E:(7,8)(10,11)(28,29)/CRV:25.5/rA:32nCOCCCCCCOCCOCCCCCCCCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉NO₇
All Atoms:	51
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	5.41408
Area:	678.654
Solvation:	-11.5523
Coulombic:	-54.2921

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	9
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	433.41
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	4.95
LogP (Chemaxon):	4.69

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