Chemical ID: 4759961

c1ccc(cc1)COc2ccc(cc2)C=C(C#N)C(=O)O
Chemical ID:
4759961
Name [?]:
3-(4-benzyloxyphenyl)-2-cyano-prop-2-enoic acid
SMILES [?]:
c1ccc(cc1)COc2ccc(cc2)C=C(C#N)C(=O)O
InChi [?]:
InChI=1/C17H13NO3/c18-11-15(17(19)20)10-13-6-8-16(9-7-13)21-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,5,11,13,10,14,15,17,7,12,4,16,9,19,18,20,21,8/E:(2,3)(4,5)(6,7)(8,9)(19,20)/rA:21nCCCCCCCOCCCCCCCCCNCOO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s12;w15;s16;t17;s16;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H13NO3
All Atoms:21
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:8.64101
Area:496.051
Solvation:-3.76028
Coulombic:-40.1149
Bond Count [?]
All:22
Single:13
Double:8
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:279.29
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.76
LogP (Chemaxon):3.52

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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