3-(5-cyano-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid

C14H15NO4 — CID 117406906

IUPAC3-(5-cyano-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
SMILESCOc1cc(C#N)cc(C(CC(=O)O)C2CC2)c1O
InChIInChI=1S/C14H15NO4/c1-19-12-5-8(7-15)4-11(14(12)18)10(6-13(16)17)9-2-3-9/h4-5,9-10,18H,2-3,6H2,1H3,(H,16,17)
InChIKeyWXGUCECZWGDMPP-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.24
Rot. Bonds5

About 3-(5-cyano-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid

3-(5-cyano-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid (PubChem CID 117406906) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-(5-cyano-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-(5-cyano-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
PubChem CID117406906
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name3-(5-cyano-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
SMILESCOc1cc(C#N)cc(C(CC(=O)O)C2CC2)c1O
InChIInChI=1S/C14H15NO4/c1-19-12-5-8(7-15)4-11(14(12)18)10(6-13(16)17)9-2-3-9/h4-5,9-10,18H,2-3,6H2,1H3,(H,16,17)
InChIKeyWXGUCECZWGDMPP-UHFFFAOYSA-N
XLogP2.24
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-chloro-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117429787
3-[(S)-amino(cyclopropyl)methyl]-4-hydroxy-5-methoxybenzonitrile;hydrochloride
CID 171254966
3-cyclopropyl-3-(2-hydroxy-4,5-dimethoxyphenyl)propanoic acid
CID 117419605
2-(5-cyano-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117315216
3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-3-cyclopropylpropanoic acid
CID 117484375
3-[(1R)-1-amino-2-cyclopropylethyl]-4-hydroxy-5-methoxybenzonitrile
CID 171258326
3-cyclopropyl-3-(2,5-dimethoxy-4-propan-2-ylphenyl)propanoic acid
CID 117472178
3-[(S)-amino(cyclopentyl)methyl]-4-hydroxy-5-methoxybenzonitrile
CID 171254969
3-[(S)-cyclopropyl(piperazin-1-yl)methyl]-4-hydroxy-5-methoxybenzonitrile
CID 171299088
5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid
CID 117474720
3-cyclopropyl-3-(4-methoxy-2,3-dimethylphenyl)propanoic acid
CID 82296370
3-(4-chloro-2-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117389818

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid?
The IUPAC name of 3-(5-cyano-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid (CID 117406906) is 3-(5-cyano-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-(5-cyano-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-(5-cyano-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid is COc1cc(C#N)cc(C(CC(=O)O)C2CC2)c1O.
What is the InChIKey of 3-(5-cyano-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid?
The InChIKey is WXGUCECZWGDMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-19-12-5-8(7-15)4-11(14(12)18)10(6-13(16)17)9-2-3-9/h4-5,9-10,18H,2-3,6H2,1H3,(H,16,17).
What are the key properties of 3-(5-cyano-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid?
3-(5-cyano-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid has a molecular weight of 261.28 g/mol, XLogP of 2.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117406906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).