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Chemical ID: 7040029

COc1ccc(cc1)C(=O)C=Cc2ccc(c(c2)OC)OC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

7040029

Name [?]:

[2-methoxy-4-[3-(4-methoxyphenyl)-3-oxo-prop-1-enyl]-phenyl] 4-nitrobenzoate

SMILES [?]:

COc1ccc(cc1)C(=O)C=Cc2ccc(c(c2)OC)OC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,20,12,14,25,29,5,7,26,28,4,8,11,15,18,13,6,24,27,3,9,16,17,22,30,10,23,31,32,2,19,21/E:(5,6)(7,8)(9,10)(11,12)(28,29)/CRV:25.5/rA:32nCOCCCCCCCOCCCCCCCCOCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;s19;s16;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:	6.23938
Area:	693.15
Solvation:	-11.0894
Coulombic:	-55.8049

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:	4.68
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