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Chemical ID: 4402136

COc1ccc(c(c1)OC(=O)c2cccc(c2)[N+](=O)[O-])C(=O)C=Cc3ccc(cc3)Cl

Chemical ID:

4402136

Name [?]:

[2-[3-(4-chlorophenyl)prop-2-enoyl]-5-methoxy-phenyl] 3-nitrobenzoate

SMILES [?]:

COc1ccc(c(c1)OC(=O)c2cccc(c2)[N+](=O)[O-])C(=O)C=Cc3ccc(cc3)Cl

InChi [?]:

InChI=1/C23H16ClNO6/c1-30-19-10-11-20(21(26)12-7-15-5-8-17(24)9-6-15)22(14-19)31-23(27)16-3-2-4-18(13-16)25(28)29/h2-14H,1H3

InChi Info:

AuxInfo=1/0/N:1,14,13,15,26,30,24,27,29,4,5,23,17,8,25,12,28,16,3,6,21,7,10,31,18,22,11,19,20,2,9/E:(5,6)(8,9)(28,29)/CRV:25.5/rA:31nCOCCCCCCOCOCCCCCCN+OO-COCCCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s6;d21;s21;w23;s24;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₆ClNO₆
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	5.77427
Area:	628.055
Solvation:	-9.92709
Coulombic:	-47.507

Bond Count [?]

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

Chemical Properties

Molecular Weight:	437.829
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	5.66
LogP (Chemaxon):	5.46

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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