2-(2,5-dimethylpyrrol-1-yl)-3-(3-hydroxy-3-methylbut-1-ynyl)benzoic acid

C18H19NO3 — CID 118078232

IUPAC2-(2,5-dimethylpyrrol-1-yl)-3-(3-hydroxy-3-methylbut-1-ynyl)benzoic acid
SMILESCc1ccc(C)n1-c1c(C#CC(C)(C)O)cccc1C(=O)O
InChIInChI=1S/C18H19NO3/c1-12-8-9-13(2)19(12)16-14(10-11-18(3,4)22)6-5-7-15(16)17(20)21/h5-9,22H,1-4H3,(H,20,21)
InChIKeyVSRIYJBQKYSRKL-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.91
Rot. Bonds2

About 2-(2,5-dimethylpyrrol-1-yl)-3-(3-hydroxy-3-methylbut-1-ynyl)benzoic acid

2-(2,5-dimethylpyrrol-1-yl)-3-(3-hydroxy-3-methylbut-1-ynyl)benzoic acid (PubChem CID 118078232) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 2-(2,5-dimethylpyrrol-1-yl)-3-(3-hydroxy-3-methylbut-1-ynyl)benzoic acid.

Molecular Properties

Compound Name2-(2,5-dimethylpyrrol-1-yl)-3-(3-hydroxy-3-methylbut-1-ynyl)benzoic acid
PubChem CID118078232
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name2-(2,5-dimethylpyrrol-1-yl)-3-(3-hydroxy-3-methylbut-1-ynyl)benzoic acid
SMILESCc1ccc(C)n1-c1c(C#CC(C)(C)O)cccc1C(=O)O
InChIInChI=1S/C18H19NO3/c1-12-8-9-13(2)19(12)16-14(10-11-18(3,4)22)6-5-7-15(16)17(20)21/h5-9,22H,1-4H3,(H,20,21)
InChIKeyVSRIYJBQKYSRKL-UHFFFAOYSA-N
XLogP2.91
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078058
4-(8-iodonaphthalen-1-yl)-2-methylbut-3-yn-2-ol
CID 10735570
3-(3-hydroxy-4-methylpent-1-ynyl)-2-pyrrol-1-ylbenzoic acid
CID 118078065
3-[2-(1H-indol-3-yl)ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 91758764
(3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoic acid
CID 1251231
carbonic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174390462
6-(3-hydroxy-3-methylbut-1-ynyl)naphthalene-2-carboxylic acid
CID 121005390
3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfinylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 166723929
3-[2-[4-[[(1,5-dimethylpyrrol-2-yl)sulfonylamino]methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 122599169
5-(3-hydroxy-3-methylbut-1-ynyl)-1H-pyrimidine-2,4-dione
CID 11579267
2-hydroxy-3-(2-hydroxypropan-2-yl)benzoic acid
CID 56991164
(3S)-3-[[2-(3-hydroxy-3-methylbut-1-ynyl)benzoyl]amino]-3-phenylpropanoate
CID 7323093

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-3-(3-hydroxy-3-methylbut-1-ynyl)benzoic acid?
The IUPAC name of 2-(2,5-dimethylpyrrol-1-yl)-3-(3-hydroxy-3-methylbut-1-ynyl)benzoic acid (CID 118078232) is 2-(2,5-dimethylpyrrol-1-yl)-3-(3-hydroxy-3-methylbut-1-ynyl)benzoic acid.
What is the SMILES notation for 2-(2,5-dimethylpyrrol-1-yl)-3-(3-hydroxy-3-methylbut-1-ynyl)benzoic acid?
The canonical SMILES for 2-(2,5-dimethylpyrrol-1-yl)-3-(3-hydroxy-3-methylbut-1-ynyl)benzoic acid is Cc1ccc(C)n1-c1c(C#CC(C)(C)O)cccc1C(=O)O.
What is the InChIKey of 2-(2,5-dimethylpyrrol-1-yl)-3-(3-hydroxy-3-methylbut-1-ynyl)benzoic acid?
The InChIKey is VSRIYJBQKYSRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-12-8-9-13(2)19(12)16-14(10-11-18(3,4)22)6-5-7-15(16)17(20)21/h5-9,22H,1-4H3,(H,20,21).
What are the key properties of 2-(2,5-dimethylpyrrol-1-yl)-3-(3-hydroxy-3-methylbut-1-ynyl)benzoic acid?
2-(2,5-dimethylpyrrol-1-yl)-3-(3-hydroxy-3-methylbut-1-ynyl)benzoic acid has a molecular weight of 297.35 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylpyrrol-1-yl)-3-(3-hydroxy-3-methylbut-1-ynyl)benzoic acid is sourced from PubChem (CID 118078232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).