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Chemical ID: 4404070

c1ccc(c(c1)C=CC(=O)c2cc(ccc2OC(=O)c3cccc(c3)[N+](=O)[O-])Cl)F

Chemical ID:

4404070

Name [?]:

[4-chloro-2-[3-(2-fluorophenyl)prop-2-enoyl]phenyl] 3-nitrobenzoate

SMILES [?]:

c1ccc(c(c1)C=CC(=O)c2cc(ccc2OC(=O)c3cccc(c3)[N+](=O)[O-])Cl)F

InChi [?]:

InChI=1/C22H13ClFNO5/c23-16-9-11-21(30-22(27)15-5-3-6-17(12-15)25(28)29)18(13-16)20(26)10-8-14-4-1-2-7-19(14)24/h1-13H

InChi Info:

AuxInfo=1/0/N:1,2,22,6,21,23,3,7,14,8,15,25,12,5,20,13,24,11,4,9,16,18,29,30,26,10,19,27,28,17/E:(28,29)/CRV:25.5/rA:30nCCCCCCCCCOCCCCCCOCOCCCCCCN+OO-ClF/rB:s1;d2;s3;d4;d1s5;s5;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s24;d26;s26;s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₃ClFNO₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.10935
Area:	611.858
Solvation:	-9.18711
Coulombic:	-44.8024

Bond Count [?]

All:	32
Single:	19
Double:	13
Rotors:	7
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	425.793
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	5.9
LogP (Chemaxon):	5.85

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