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Chemical ID: 4401363

COc1ccc(c(c1)OC(=O)c2cccc(c2)[N+](=O)[O-])C(=O)C=Cc3ccccc3F

Chemical ID:

4401363

Name [?]:

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

SMILES [?]:

COc1ccc(c(c1)OC(=O)c2cccc(c2)[N+](=O)[O-])C(=O)C=Cc3ccccc3F

InChi [?]:

InChI=1/C23H16FNO6/c1-30-18-10-11-19(21(26)12-9-15-5-2-3-8-20(15)24)22(14-18)31-23(27)16-6-4-7-17(13-16)25(28)29/h2-14H,1H3

InChi Info:

AuxInfo=1/0/N:1,27,28,14,26,13,15,29,24,4,5,23,17,8,25,12,16,3,6,30,21,7,10,31,18,22,11,19,20,2,9/E:(28,29)/CRV:25.5/rA:31nCOCCCCCCOCOCCCCCCN+OO-COCCCCCCCCF/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;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₆FNO₆
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	4.49364
Area:	607.496
Solvation:	-10.6938
Coulombic:	-50.9105

Bond Count [?]

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

Chemical Properties

Molecular Weight:	421.375
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	5.19
LogP (Chemaxon):	5.08

Name Annotations

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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