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Chemical ID: 7039963

c1cc(c(c(c1)Cl)C=CC(=O)c2ccc(cc2)OC(=O)c3ccc(cc3)[N+](=O)[O-])F

Chemical ID:

7039963

Name [?]:

[4-[3-(2-chloro-6-fluoro-phenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate

SMILES [?]:

c1cc(c(c(c1)Cl)C=CC(=O)c2ccc(cc2)OC(=O)c3ccc(cc3)[N+](=O)[O-])F

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,6,2,22,26,13,17,23,25,14,16,8,9,12,21,24,15,4,5,3,10,19,7,30,27,11,20,28,29,18/E:(4,5)(6,7)(8,9)(10,11)(28,29)/CRV:25.5/rA:30nCCCCCCClCCCOCCCCCCOCOCCCCCCN+OO-F/rB:s1;d2;s3;d4;d1s5;s5;s4;w8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;d27;s27;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₃ClFNO₅
All Atoms:	43
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.79603
Area:	647.752
Solvation:	-9.39778
Coulombic:	-45.3924

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

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