Chemical ID: 4591303

c1cc(cc(c1)Cl)c2ccc(o2)C=C(C#N)C(=O)Nc3cccc(c3)F
Chemical ID:
4591303
Name [?]:
3-[5-(3-chlorophenyl)-2-furyl]-2-cyano-N-(3-fluorophenyl)-prop-2-enamide
SMILES [?]:
c1cc(cc(c1)Cl)c2ccc(o2)C=C(C#N)C(=O)Nc3cccc(c3)F
InChi [?]:
InChI=1/C20H12ClFN2O2/c21-15-4-1-3-13(9-15)19-8-7-18(26-19)10-14(12-23)20(25)24-17-6-2-5-16(22)11-17/h1-11H,(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,22,2,6,23,21,10,9,4,13,25,15,3,14,5,24,20,11,8,17,7,26,16,19,18,12/rA:26nCCCCCCClCCCCOCCCNCONCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s9;d10;s8s11;s11;w13;s14;t15;s14;d17;s17;s19;s20;d21;s22;d23;d20s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H12ClFN2O2
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.5265
Area:574.783
Solvation:-3.84311
Coulombic:-36.9815
Bond Count [?]
All:28
Single:17
Double:10
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:366.773
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.35
LogP (Chemaxon):4.59

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue