Chemical ID: 4588714

c1ccc(cc1)NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)Cl)C#N
Chemical ID:
4588714
Name [?]:
3-[5-(4-chlorophenyl)-2-furyl]-2-cyano-N-phenyl-prop-2-enamide
SMILES [?]:
c1ccc(cc1)NC(=O)C(=Cc2ccc(o2)c3ccc(cc3)Cl)C#N
InChi [?]:
InChI=1/C20H13ClN2O2/c21-16-8-6-14(7-9-16)19-11-10-18(25-19)12-15(13-22)20(24)23-17-4-2-1-3-5-17/h1-12H,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,18,22,19,21,13,14,11,24,17,10,20,4,12,15,8,23,25,7,9,16/E:(2,3)(4,5)(6,7)(8,9)/rA:25nCCCCCCNCOCCCCCCOCCCCCCClCN/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;w10;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s20;s10;t24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H13ClN2O2
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:10.4659
Area:557.002
Solvation:-3.45912
Coulombic:-33.2094
Bond Count [?]
All:27
Single:16
Double:10
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:348.782
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.19
LogP (Chemaxon):4.45

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