Chemical ID: 4277375

CCOC(=O)C(=Cc1ccc(c(c1)O)OC)C#N
Chemical ID:
4277375
Name [?]:
ethyl 2-cyano-3-(3-hydroxy-4-methoxy-phenyl)-prop-2-enoate
SMILES [?]:
CCOC(=O)C(=Cc1ccc(c(c1)O)OC)C#N
InChi [?]:
InChI=1/C13H13NO4/c1-3-18-13(16)10(8-14)6-9-4-5-12(17-2)11(15)7-9/h4-7,15H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,2,9,10,7,13,17,8,6,12,11,4,18,14,5,15,3/rA:18nCCOCOCCCCCCCCOOCCN/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s12;s11;s15;s6;t17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H13NO4
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:6.48713
Area:447.827
Solvation:-4.70854
Coulombic:-45.8414
Bond Count [?]
All:18
Single:12
Double:5
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:247.247
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:2.38
LogP (Chemaxon):1.84

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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