(E)-3-(4-cyano-2-methoxy-6-methylphenyl)prop-2-enoic acid

C12H11NO3 — CID 171027012

IUPAC(E)-3-(4-cyano-2-methoxy-6-methylphenyl)prop-2-enoic acid
SMILESCOc1cc(C#N)cc(C)c1/C=C/C(=O)O
InChIInChI=1S/C12H11NO3/c1-8-5-9(7-13)6-11(16-2)10(8)3-4-12(14)15/h3-6H,1-2H3,(H,14,15)/b4-3+
InChIKeyBLMXHMWDOBQIRM-ONEGZZNKSA-N
MW217.22 g/mol
LogP1.97
Rot. Bonds3

About (E)-3-(4-cyano-2-methoxy-6-methylphenyl)prop-2-enoic acid

(E)-3-(4-cyano-2-methoxy-6-methylphenyl)prop-2-enoic acid (PubChem CID 171027012) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is (E)-3-(4-cyano-2-methoxy-6-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-cyano-2-methoxy-6-methylphenyl)prop-2-enoic acid
PubChem CID171027012
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name(E)-3-(4-cyano-2-methoxy-6-methylphenyl)prop-2-enoic acid
SMILESCOc1cc(C#N)cc(C)c1/C=C/C(=O)O
InChIInChI=1S/C12H11NO3/c1-8-5-9(7-13)6-11(16-2)10(8)3-4-12(14)15/h3-6H,1-2H3,(H,14,15)/b4-3+
InChIKeyBLMXHMWDOBQIRM-ONEGZZNKSA-N
XLogP1.97
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(5-cyano-2-formyl-3-methoxyphenyl)prop-2-enoic acid
CID 171014054
(E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid
CID 82492148
(E)-3-(4-cyano-5-methoxy-2-methylphenyl)prop-2-enoic acid
CID 171026818
tert-butyl (E)-3-(4-cyano-2,6-dimethylphenyl)prop-2-enoate
CID 58390815
(E)-3-(2,5-dimethoxy-3,6-dimethylphenyl)prop-2-enoic acid
CID 15125086
CID 168890257
CID 168890257
3-(2,4-dimethoxy-5-methylphenyl)prop-2-enoic acid
CID 67628018
(E)-3-(4-methoxy-2,5-dimethylphenyl)prop-2-enoic acid
CID 6299093
5-cyano-2-methoxy-3-methylbenzoic acid
CID 131074131
(E)-3-(2-chloro-4,6-dimethoxyphenyl)prop-2-enoic acid
CID 91756968
(E)-4-(4-cyano-2-methoxyanilino)but-2-enoic acid
CID 103266402
7-(4-methoxy-2,3,6-trimethylphenyl)-5-methylhepta-2,4,6-trienoic acid
CID 54388064

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-cyano-2-methoxy-6-methylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-cyano-2-methoxy-6-methylphenyl)prop-2-enoic acid (CID 171027012) is (E)-3-(4-cyano-2-methoxy-6-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-cyano-2-methoxy-6-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-cyano-2-methoxy-6-methylphenyl)prop-2-enoic acid is COc1cc(C#N)cc(C)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(4-cyano-2-methoxy-6-methylphenyl)prop-2-enoic acid?
The InChIKey is BLMXHMWDOBQIRM-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H11NO3/c1-8-5-9(7-13)6-11(16-2)10(8)3-4-12(14)15/h3-6H,1-2H3,(H,14,15)/b4-3+.
What are the key properties of (E)-3-(4-cyano-2-methoxy-6-methylphenyl)prop-2-enoic acid?
(E)-3-(4-cyano-2-methoxy-6-methylphenyl)prop-2-enoic acid has a molecular weight of 217.22 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-cyano-2-methoxy-6-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 171027012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).