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Chemical ID: 4655986

Cc1ccc(c(c1)C(=O)C=Cc2ccccc2OC)OC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

4655986

Name [?]:

[2-[3-(2-methoxyphenyl)prop-2-enoyl]-4-methyl-phenyl] 4-nitrobenzoate

SMILES [?]:

Cc1ccc(c(c1)C(=O)C=Cc2ccccc2OC)OC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H19NO6/c1-16-7-14-23(31-24(27)18-8-11-19(12-9-18)25(28)29)20(15-16)21(26)13-10-17-5-3-4-6-22(17)30-2/h3-15H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,19,14,15,13,16,3,24,28,11,25,27,10,4,7,2,12,23,26,6,8,17,5,21,29,9,22,30,31,18,20/E:(8,9)(11,12)(28,29)/CRV:25.5/rA:31nCCCCCCCCOCCCCCCCCOCOCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;w10;s11;s12;d13;s14;d15;d12s16;s17;s18;s5;s20;d21;s21;s23;d24;s25;d26;d23s27;s26;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₉NO₆
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	6.11916
Area:	623.311
Solvation:	-9.46362
Coulombic:	-48.6884

Bond Count [?]

All:	33
Single:	20
Double:	13
Rotors:	8
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	417.411
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	5.47
LogP (Chemaxon):	5.41

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