3-(5-cyano-2-hydroxy-4-methoxyphenyl)propanoic acid

C11H11NO4 — CID 117315274

IUPAC3-(5-cyano-2-hydroxy-4-methoxyphenyl)propanoic acid
SMILESCOc1cc(O)c(CCC(=O)O)cc1C#N
InChIInChI=1S/C11H11NO4/c1-16-10-5-9(13)7(2-3-11(14)15)4-8(10)6-12/h4-5,13H,2-3H2,1H3,(H,14,15)
InChIKeyOGANSGXEFMQHCL-UHFFFAOYSA-N
MW221.21 g/mol
LogP1.29
Rot. Bonds4

About 3-(5-cyano-2-hydroxy-4-methoxyphenyl)propanoic acid

3-(5-cyano-2-hydroxy-4-methoxyphenyl)propanoic acid (PubChem CID 117315274) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 3-(5-cyano-2-hydroxy-4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(5-cyano-2-hydroxy-4-methoxyphenyl)propanoic acid
PubChem CID117315274
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name3-(5-cyano-2-hydroxy-4-methoxyphenyl)propanoic acid
SMILESCOc1cc(O)c(CCC(=O)O)cc1C#N
InChIInChI=1S/C11H11NO4/c1-16-10-5-9(13)7(2-3-11(14)15)4-8(10)6-12/h4-5,13H,2-3H2,1H3,(H,14,15)
InChIKeyOGANSGXEFMQHCL-UHFFFAOYSA-N
XLogP1.29
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-aminooxyethyl)-4-hydroxy-2-methoxybenzonitrile
CID 117297311
3-(4-fluoro-5-hydroxy-2-methoxyphenyl)propanoic acid
CID 117304993
methyl 3-(2-hydroxy-4,5-dimethoxyphenyl)propanoate
CID 12862928
2-(4-bromo-5-cyano-2-methoxyphenyl)acetic acid
CID 131321390
3-(2,4-difluoro-3-hydroxy-5-methoxyphenyl)propanoic acid
CID 117335780
6-(2,5-dihydroxy-4-methoxyphenyl)hexanoic acid
CID 22910786
3-(2-cyano-4-methoxycarbonylphenyl)propanoic acid
CID 134649245
5-(4-cyano-3-methoxyphenoxy)pentanoic acid
CID 123565317
2-(3-cyano-4-hydroxy-5-methoxyphenyl)acetic acid
CID 117295414
2-[4-cyano-2-(difluoromethoxy)-5-methoxyphenyl]acetic acid
CID 118827849
2-(4-bromo-5-cyano-2-hydroxyphenyl)acetic acid
CID 118804843
4-(3-cyano-4,5-dimethoxyphenyl)butanoic acid
CID 117375550

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-2-hydroxy-4-methoxyphenyl)propanoic acid?
The IUPAC name of 3-(5-cyano-2-hydroxy-4-methoxyphenyl)propanoic acid (CID 117315274) is 3-(5-cyano-2-hydroxy-4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 3-(5-cyano-2-hydroxy-4-methoxyphenyl)propanoic acid?
The canonical SMILES for 3-(5-cyano-2-hydroxy-4-methoxyphenyl)propanoic acid is COc1cc(O)c(CCC(=O)O)cc1C#N.
What is the InChIKey of 3-(5-cyano-2-hydroxy-4-methoxyphenyl)propanoic acid?
The InChIKey is OGANSGXEFMQHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-16-10-5-9(13)7(2-3-11(14)15)4-8(10)6-12/h4-5,13H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-(5-cyano-2-hydroxy-4-methoxyphenyl)propanoic acid?
3-(5-cyano-2-hydroxy-4-methoxyphenyl)propanoic acid has a molecular weight of 221.21 g/mol, XLogP of 1.29, 4 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-4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 117315274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).