3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;hydrochloride

C16H18ClNO3 — CID 170985256

IUPAC3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;hydrochloride
SMILESCc1ccc(-c2cc(C(=O)O)cc(C(C)(C)O)c2)nc1.Cl
InChIInChI=1S/C16H17NO3.ClH/c1-10-4-5-14(17-9-10)11-6-12(15(18)19)8-13(7-11)16(2,3)20;/h4-9,20H,1-3H3,(H,18,19);1H
InChIKeyMQUVILRQMJOEKA-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.40
Rot. Bonds3

About 3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;hydrochloride

3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;hydrochloride (PubChem CID 170985256) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;hydrochloride
PubChem CID170985256
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;hydrochloride
SMILESCc1ccc(-c2cc(C(=O)O)cc(C(C)(C)O)c2)nc1.Cl
InChIInChI=1S/C16H17NO3.ClH/c1-10-4-5-14(17-9-10)11-6-12(15(18)19)8-13(7-11)16(2,3)20;/h4-9,20H,1-3H3,(H,18,19);1H
InChIKeyMQUVILRQMJOEKA-UHFFFAOYSA-N
XLogP3.40
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-methyl-2-pyridinyl)-5-nitrobenzoic acid
CID 90329551
3-(2-fluorophenyl)-5-(5-methyl-2-pyridinyl)benzoic acid
CID 68657268
2-(5-methyl-2-pyridinyl)pyrimidine-5-carboxylic acid
CID 71743310
3-[2-fluoro-6-(trifluoromethyl)phenyl]-5-(5-methyl-2-pyridinyl)benzoic acid
CID 67304308
3-[2-(diethylamino)-2-hydroxyethyl]-5-(5-methyl-2-pyridinyl)benzoic acid
CID 67523357
3-(5-methoxy-2-pyridinyl)-5-methylbenzoic acid
CID 114280879
2-[2-methyl-5-(5-methyl-2-pyridinyl)anilino]acetic acid
CID 171813529
5-methyl-2-[3-methyl-5-(5-methyl-2-pyridinyl)phenyl]pyridine
CID 58637248
6-methylazulene-2-carboxylic acid
CID 57055895
methyl 3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoate;3-(5-methyl-2-pyridinyl)-5-(2-propan-2-ylimidazol-1-yl)benzoic acid
CID 68760338
2,2-dimethylpropane;5-methyl-2-phenylpyridine
CID 143955006
(3,5-diphenylphenyl)-[3-[3-(5-methyl-2-pyridinyl)phenyl]phenyl]methanone
CID 140587112

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;hydrochloride?
The IUPAC name of 3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;hydrochloride (CID 170985256) is 3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;hydrochloride.
What is the SMILES notation for 3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;hydrochloride?
The canonical SMILES for 3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;hydrochloride is Cc1ccc(-c2cc(C(=O)O)cc(C(C)(C)O)c2)nc1.Cl.
What is the InChIKey of 3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;hydrochloride?
The InChIKey is MQUVILRQMJOEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3.ClH/c1-10-4-5-14(17-9-10)11-6-12(15(18)19)8-13(7-11)16(2,3)20;/h4-9,20H,1-3H3,(H,18,19);1H.
What are the key properties of 3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;hydrochloride?
3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;hydrochloride has a molecular weight of 307.78 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropan-2-yl)-5-(5-methyl-2-pyridinyl)benzoic acid;hydrochloride is sourced from PubChem (CID 170985256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).