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Chemical ID: 7040031

COc1ccc(c(c1)C(=O)C=Cc2ccc(cc2)OC(=O)c3ccc(cc3)[N+](=O)[O-])OC

Chemical ID:

7040031

Name [?]:

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

SMILES [?]:

COc1ccc(c(c1)C(=O)C=Cc2ccc(cc2)OC(=O)c3ccc(cc3)[N+](=O)[O-])OC

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,32,14,18,12,23,27,24,26,15,17,4,11,5,8,13,22,25,16,3,7,9,6,20,28,10,21,29,30,2,31,19/E:(3,4)(6,7)(8,9)(10,11)(28,29)/CRV:25.5/rA:32nCOCCCCCCCOCCCCCCCCOCOCCCCCCN+OO-OC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;d28;s28;s6;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	5.27201
Area:	690.214
Solvation:	-11.9833
Coulombic:	-53.2017

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