2-(5-methoxy-2-methyl-4-pyridinyl)-4-propan-2-ylbenzoic acid

C17H19NO3 — CID 177237992

IUPAC2-(5-methoxy-2-methyl-4-pyridinyl)-4-propan-2-ylbenzoic acid
SMILESCOc1cnc(C)cc1-c1cc(C(C)C)ccc1C(=O)O
InChIInChI=1S/C17H19NO3/c1-10(2)12-5-6-13(17(19)20)14(8-12)15-7-11(3)18-9-16(15)21-4/h5-10H,1-4H3,(H,19,20)
InChIKeyVLEZXWZHHRIUHD-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.89
Rot. Bonds4

About 2-(5-methoxy-2-methyl-4-pyridinyl)-4-propan-2-ylbenzoic acid

2-(5-methoxy-2-methyl-4-pyridinyl)-4-propan-2-ylbenzoic acid (PubChem CID 177237992) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-(5-methoxy-2-methyl-4-pyridinyl)-4-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name2-(5-methoxy-2-methyl-4-pyridinyl)-4-propan-2-ylbenzoic acid
PubChem CID177237992
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name2-(5-methoxy-2-methyl-4-pyridinyl)-4-propan-2-ylbenzoic acid
SMILESCOc1cnc(C)cc1-c1cc(C(C)C)ccc1C(=O)O
InChIInChI=1S/C17H19NO3/c1-10(2)12-5-6-13(17(19)20)14(8-12)15-7-11(3)18-9-16(15)21-4/h5-10H,1-4H3,(H,19,20)
InChIKeyVLEZXWZHHRIUHD-UHFFFAOYSA-N
XLogP3.89
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-chloro-5-methoxy-4-pyridinyl)-6-methylpyridine-3-carboxylic acid
CID 163391109
4-(difluoromethyl)-2-[5-(difluoromethyl)-2-methoxyphenyl]benzoic acid
CID 177238209
4-(5-cyano-2-methoxyphenyl)-6-methylpyridine-3-carboxylic acid
CID 155342269
4-(5-bromo-2-methoxy-4-methylsulfanylphenyl)-6-methylpyridine-3-carboxylic acid
CID 167245834
4-(5-chloro-2-methoxycarbonylphenyl)-6-methylpyridine-3-carboxylic acid
CID 166163521
6-methyl-4-(4-propan-2-ylphenyl)sulfanylpyridine-3-carboxylic acid
CID 81238328
4-[5-chloro-2-(trideuteriomethoxy)phenyl]-6-methylpyridine-3-carboxylic acid
CID 168984872
4-[1-(4-methoxyphenyl)ethylamino]-6-methylpyridine-3-carboxylic acid
CID 81244192
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
2-methoxy-N-(2-methyl-4-pyridinyl)-4-propan-2-ylbenzamide
CID 110762949
6-(2-methoxy-5-propan-2-ylphenyl)pyrimidine-4-carboxylic acid
CID 82306293
tert-butyl 4-(methoxymethyl)-2-(5-methoxy-2-methyl-4-pyridinyl)benzoate
CID 177238212

Frequently Asked Questions

What is the IUPAC name of 2-(5-methoxy-2-methyl-4-pyridinyl)-4-propan-2-ylbenzoic acid?
The IUPAC name of 2-(5-methoxy-2-methyl-4-pyridinyl)-4-propan-2-ylbenzoic acid (CID 177237992) is 2-(5-methoxy-2-methyl-4-pyridinyl)-4-propan-2-ylbenzoic acid.
What is the SMILES notation for 2-(5-methoxy-2-methyl-4-pyridinyl)-4-propan-2-ylbenzoic acid?
The canonical SMILES for 2-(5-methoxy-2-methyl-4-pyridinyl)-4-propan-2-ylbenzoic acid is COc1cnc(C)cc1-c1cc(C(C)C)ccc1C(=O)O.
What is the InChIKey of 2-(5-methoxy-2-methyl-4-pyridinyl)-4-propan-2-ylbenzoic acid?
The InChIKey is VLEZXWZHHRIUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-10(2)12-5-6-13(17(19)20)14(8-12)15-7-11(3)18-9-16(15)21-4/h5-10H,1-4H3,(H,19,20).
What are the key properties of 2-(5-methoxy-2-methyl-4-pyridinyl)-4-propan-2-ylbenzoic acid?
2-(5-methoxy-2-methyl-4-pyridinyl)-4-propan-2-ylbenzoic acid has a molecular weight of 285.34 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxy-2-methyl-4-pyridinyl)-4-propan-2-ylbenzoic acid is sourced from PubChem (CID 177237992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).