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Chemical ID: 7040381

COc1cc(ccc1OC(=O)c2ccc(cc2)[N+](=O)[O-])C=CC(=O)c3ccc(cc3)Br

Chemical ID:

7040381

Name [?]:

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

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccc(cc2)[N+](=O)[O-])C=CC(=O)c3ccc(cc3)Br

InChi [?]:

InChI=1/C23H16BrNO6/c1-30-22-14-15(2-12-20(26)16-4-8-18(24)9-5-16)3-13-21(22)31-23(27)17-6-10-19(11-7-17)25(28)29/h2-14H,1H3

InChi Info:

AuxInfo=1/0/N:1,21,6,26,30,13,17,27,29,14,16,22,7,4,5,25,12,28,15,23,8,3,10,31,18,24,11,19,20,2,9/E:(4,5)(6,7)(8,9)(10,11)(28,29)/CRV:25.5/rA:31nCOCCCCCCOCOCCCCCCN+OO-CCCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;d18;s18;s5;w21;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₆BrNO₆
All Atoms:	47
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	7.42849
Area:	685.247
Solvation:	-9.70269
Coulombic:	-49.4079

Bond Count [?]

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

Chemical Properties

Molecular Weight:	482.28
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	5.56
LogP (Chemaxon):	5.74

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

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Chemical Mix	Source	External ID	Descriptor	Value