3-(3-hydroxy-4-methylpent-1-ynyl)-2-pyrrol-1-ylbenzoic acid

C17H17NO3 — CID 118078065

IUPAC3-(3-hydroxy-4-methylpent-1-ynyl)-2-pyrrol-1-ylbenzoic acid
SMILESCC(C)C(O)C#Cc1cccc(C(=O)O)c1-n1cccc1
InChIInChI=1S/C17H17NO3/c1-12(2)15(19)9-8-13-6-5-7-14(17(20)21)16(13)18-10-3-4-11-18/h3-7,10-12,15,19H,1-2H3,(H,20,21)
InChIKeyMLWUZEQEWKEBQQ-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.54
Rot. Bonds3

About 3-(3-hydroxy-4-methylpent-1-ynyl)-2-pyrrol-1-ylbenzoic acid

3-(3-hydroxy-4-methylpent-1-ynyl)-2-pyrrol-1-ylbenzoic acid (PubChem CID 118078065) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-(3-hydroxy-4-methylpent-1-ynyl)-2-pyrrol-1-ylbenzoic acid.

Molecular Properties

Compound Name3-(3-hydroxy-4-methylpent-1-ynyl)-2-pyrrol-1-ylbenzoic acid
PubChem CID118078065
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-(3-hydroxy-4-methylpent-1-ynyl)-2-pyrrol-1-ylbenzoic acid
SMILESCC(C)C(O)C#Cc1cccc(C(=O)O)c1-n1cccc1
InChIInChI=1S/C17H17NO3/c1-12(2)15(19)9-8-13-6-5-7-14(17(20)21)16(13)18-10-3-4-11-18/h3-7,10-12,15,19H,1-2H3,(H,20,21)
InChIKeyMLWUZEQEWKEBQQ-UHFFFAOYSA-N
XLogP2.54
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078397
3-[2-(1H-indol-3-yl)ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 91758764
3-[2-(1-aminocyclohexyl)ethynyl]-2-pyrrol-1-ylbenzoic acid;2,2,2-trifluoroacetic acid
CID 118078327
3-[2-[3-(aminomethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078053
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
3-[2-[4-[(2,3-dimethylimidazol-4-yl)-(sulfinoamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078224
3-[2-[3-[(cyclopropylsulfinylamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 141455288
2-(2,5-dimethylpyrrol-1-yl)-3-(3-hydroxy-3-methylbut-1-ynyl)benzoic acid
CID 118078232
2-methylbenzene-1,3-dicarboxylic acid;propan-2-ol
CID 175270418
3-[(E)-2-(4-fluorophenyl)ethenyl]-2-pyrrol-1-ylbenzoic acid
CID 118078108

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-4-methylpent-1-ynyl)-2-pyrrol-1-ylbenzoic acid?
The IUPAC name of 3-(3-hydroxy-4-methylpent-1-ynyl)-2-pyrrol-1-ylbenzoic acid (CID 118078065) is 3-(3-hydroxy-4-methylpent-1-ynyl)-2-pyrrol-1-ylbenzoic acid.
What is the SMILES notation for 3-(3-hydroxy-4-methylpent-1-ynyl)-2-pyrrol-1-ylbenzoic acid?
The canonical SMILES for 3-(3-hydroxy-4-methylpent-1-ynyl)-2-pyrrol-1-ylbenzoic acid is CC(C)C(O)C#Cc1cccc(C(=O)O)c1-n1cccc1.
What is the InChIKey of 3-(3-hydroxy-4-methylpent-1-ynyl)-2-pyrrol-1-ylbenzoic acid?
The InChIKey is MLWUZEQEWKEBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-12(2)15(19)9-8-13-6-5-7-14(17(20)21)16(13)18-10-3-4-11-18/h3-7,10-12,15,19H,1-2H3,(H,20,21).
What are the key properties of 3-(3-hydroxy-4-methylpent-1-ynyl)-2-pyrrol-1-ylbenzoic acid?
3-(3-hydroxy-4-methylpent-1-ynyl)-2-pyrrol-1-ylbenzoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-4-methylpent-1-ynyl)-2-pyrrol-1-ylbenzoic acid is sourced from PubChem (CID 118078065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).