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Chemical ID: 4405024

c1cc(ccc1C=CC(=O)c2cc(ccc2OC(=O)c3ccc(cc3)[N+](=O)[O-])F)Cl

Chemical ID:

4405024

Name [?]:

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

SMILES [?]:

c1cc(ccc1C=CC(=O)c2cc(ccc2OC(=O)c3ccc(cc3)[N+](=O)[O-])F)Cl

InChi [?]:

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

InChi Info:

AuxInfo=1/0/N:1,5,7,21,25,2,4,14,22,24,8,15,12,6,20,3,13,23,11,9,16,18,30,29,26,10,19,27,28,17/E:(1,2)(4,5)(6,7)(9,10)(28,29)/CRV:25.5/rA:30nCCCCCCCCCOCCCCCCOCOCCCCCCN+OO-FCl/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s17;d18;s18;s20;d21;s22;d23;d20s24;s23;d26;s26;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	5.96117
Area:	609.641
Solvation:	-9.27985
Coulombic:	-44.2579

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

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Chemical Mix	Source	External ID	Descriptor	Value