4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid

C15H19NO3 — CID 112519287

IUPAC4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
SMILESCOc1ccc(C(C)C)cc1C(C#N)CCC(=O)O
InChIInChI=1S/C15H19NO3/c1-10(2)11-4-6-14(19-3)13(8-11)12(9-16)5-7-15(17)18/h4,6,8,10,12H,5,7H2,1-3H3,(H,17,18)
InChIKeyBARMAJQLTVRRPU-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.29
Rot. Bonds6

About 4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid

4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid (PubChem CID 112519287) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid.

Molecular Properties

Compound Name4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
PubChem CID112519287
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
SMILESCOc1ccc(C(C)C)cc1C(C#N)CCC(=O)O
InChIInChI=1S/C15H19NO3/c1-10(2)11-4-6-14(19-3)13(8-11)12(9-16)5-7-15(17)18/h4,6,8,10,12H,5,7H2,1-3H3,(H,17,18)
InChIKeyBARMAJQLTVRRPU-UHFFFAOYSA-N
XLogP3.29
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid
CID 112511871
3-cyano-3-(2,5-dimethoxyphenyl)propanoic acid
CID 82129347
3-[2-cyano-2-(2-methoxy-5-propan-2-ylphenyl)ethyl]benzonitrile
CID 82140951
2-(4-methoxy-3-propan-2-ylphenyl)-3-oxobutanenitrile
CID 82115825
(1R)-1-(2-methoxy-5-propan-2-ylphenyl)-4-methylpentan-1-amine
CID 171216479
(1S)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-amine;hydrochloride
CID 171236084
amino-(2-methoxy-5-propan-2-ylphenyl)methanol
CID 116939602
3-(3-cyanophenyl)-2-(2-methoxy-5-propan-2-ylphenyl)propanoic acid
CID 82140909
4-amino-4-[4-(difluoromethyl)-2-methoxyphenyl]butanoic acid
CID 117401237
(1R)-1-(2-methoxy-5-propan-2-ylphenyl)hexan-1-amine
CID 171216454
5-amino-5-(4-methoxy-3-propan-2-ylphenyl)pentan-2-one
CID 116940680
2-(2-methoxy-4-propan-2-ylbenzoyl)-3-methylbutanenitrile
CID 116923792

Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid?
The IUPAC name of 4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid (CID 112519287) is 4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid.
What is the SMILES notation for 4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid?
The canonical SMILES for 4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid is COc1ccc(C(C)C)cc1C(C#N)CCC(=O)O.
What is the InChIKey of 4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid?
The InChIKey is BARMAJQLTVRRPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10(2)11-4-6-14(19-3)13(8-11)12(9-16)5-7-15(17)18/h4,6,8,10,12H,5,7H2,1-3H3,(H,17,18).
What are the key properties of 4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid?
4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid has a molecular weight of 261.32 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-(2-methoxy-5-propan-2-ylphenyl)butanoic acid is sourced from PubChem (CID 112519287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).