4-(2-hydroxy-3-pyridin-2-ylpropyl)-2-methylbenzoic acid

C16H17NO3 — CID 171792148

IUPAC4-(2-hydroxy-3-pyridin-2-ylpropyl)-2-methylbenzoic acid
SMILESCc1cc(CC(O)Cc2ccccn2)ccc1C(=O)O
InChIInChI=1S/C16H17NO3/c1-11-8-12(5-6-15(11)16(19)20)9-14(18)10-13-4-2-3-7-17-13/h2-8,14,18H,9-10H2,1H3,(H,19,20)
InChIKeyWIGUDNXCLALBDR-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.23
Rot. Bonds5

About 4-(2-hydroxy-3-pyridin-2-ylpropyl)-2-methylbenzoic acid

4-(2-hydroxy-3-pyridin-2-ylpropyl)-2-methylbenzoic acid (PubChem CID 171792148) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-(2-hydroxy-3-pyridin-2-ylpropyl)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(2-hydroxy-3-pyridin-2-ylpropyl)-2-methylbenzoic acid
PubChem CID171792148
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-(2-hydroxy-3-pyridin-2-ylpropyl)-2-methylbenzoic acid
SMILESCc1cc(CC(O)Cc2ccccn2)ccc1C(=O)O
InChIInChI=1S/C16H17NO3/c1-11-8-12(5-6-15(11)16(19)20)9-14(18)10-13-4-2-3-7-17-13/h2-8,14,18H,9-10H2,1H3,(H,19,20)
InChIKeyWIGUDNXCLALBDR-UHFFFAOYSA-N
XLogP2.23
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-3-pyridin-2-ylpropan-2-ol
CID 60797375
4-(hydroxymethyl)-2-methylbenzoic acid
CID 23212172
4-(1,3-dipyridin-2-ylpropan-2-yl)benzene-1,3-dicarboxylic acid
CID 174889246
2-hydroxy-3-pyridin-2-ylpropanoic acid chloride
CID 5351816
1-(3,4-dimethylphenyl)-3-pyridin-2-ylpropan-2-one
CID 15055632
2-methyl-4-[2-[2-(2-phenylethyl)phenyl]ethyl]benzoic acid
CID 22675489
2-[(2-methylphenyl)methyl]-3-pyridin-2-ylpropanoic acid
CID 79418895
5-methyl-2-(pyridin-2-ylmethyl)benzoic acid
CID 81111725
4-methyl-2-(pyridin-2-ylmethylamino)benzoic acid
CID 55107787
4-bromo-2-(pyridin-2-ylmethylsulfanyl)benzoic acid
CID 115381742
1-(4-chlorophenyl)-3-hydroxy-4-pyridin-2-ylbutan-1-one
CID 25140866
(2S)-2-(carboxyamino)-3-pyridin-2-ylpropanoic acid
CID 90150229

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-3-pyridin-2-ylpropyl)-2-methylbenzoic acid?
The IUPAC name of 4-(2-hydroxy-3-pyridin-2-ylpropyl)-2-methylbenzoic acid (CID 171792148) is 4-(2-hydroxy-3-pyridin-2-ylpropyl)-2-methylbenzoic acid.
What is the SMILES notation for 4-(2-hydroxy-3-pyridin-2-ylpropyl)-2-methylbenzoic acid?
The canonical SMILES for 4-(2-hydroxy-3-pyridin-2-ylpropyl)-2-methylbenzoic acid is Cc1cc(CC(O)Cc2ccccn2)ccc1C(=O)O.
What is the InChIKey of 4-(2-hydroxy-3-pyridin-2-ylpropyl)-2-methylbenzoic acid?
The InChIKey is WIGUDNXCLALBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-8-12(5-6-15(11)16(19)20)9-14(18)10-13-4-2-3-7-17-13/h2-8,14,18H,9-10H2,1H3,(H,19,20).
What are the key properties of 4-(2-hydroxy-3-pyridin-2-ylpropyl)-2-methylbenzoic acid?
4-(2-hydroxy-3-pyridin-2-ylpropyl)-2-methylbenzoic acid has a molecular weight of 271.32 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-3-pyridin-2-ylpropyl)-2-methylbenzoic acid is sourced from PubChem (CID 171792148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).