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Chemical ID: 7040023

COc1ccc(c(c1)OC)C=CC(=O)c2ccc(cc2)OC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

7040023

Name [?]:

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

SMILES [?]:

COc1ccc(c(c1)OC)C=CC(=O)c2ccc(cc2)OC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,10,25,29,16,20,5,11,26,28,17,19,4,12,8,15,6,24,27,18,3,13,7,22,30,14,23,31,32,2,9,21/E:(3,4)(5,6)(9,10)(11,12)(28,29)/CRV:25.5/rA:32nCOCCCCCCOCCCCOCCCCCCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;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:	6.09766
Area:	694.741
Solvation:	-11.2709
Coulombic:	-54.6957

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