3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid

C20H15NO3 — CID 118078397

IUPAC3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1cccc(C#Cc2cccc(CO)c2)c1-n1cccc1
InChIInChI=1S/C20H15NO3/c22-14-16-6-3-5-15(13-16)9-10-17-7-4-8-18(20(23)24)19(17)21-11-1-2-12-21/h1-8,11-13,22H,14H2,(H,23,24)
InChIKeyPWCADIRUTBBELR-UHFFFAOYSA-N
MW317.34 g/mol
LogP3.07
Rot. Bonds3

About 3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid

3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid (PubChem CID 118078397) has the molecular formula C20H15NO3 and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid.

Molecular Properties

Compound Name3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
PubChem CID118078397
Molecular FormulaC20H15NO3
Molecular Weight317.34 g/mol
Exact Mass317.11
IUPAC Name3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
SMILESO=C(O)c1cccc(C#Cc2cccc(CO)c2)c1-n1cccc1
InChIInChI=1S/C20H15NO3/c22-14-16-6-3-5-15(13-16)9-10-17-7-4-8-18(20(23)24)19(17)21-11-1-2-12-21/h1-8,11-13,22H,14H2,(H,23,24)
InChIKeyPWCADIRUTBBELR-UHFFFAOYSA-N
XLogP3.07
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 53.07
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-[3-(aminomethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078053
3-[2-[3-[(cyclopropylsulfinylamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 141455288
3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078058
3-[2-(1H-indol-3-yl)ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 91758764
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
2-[2-(3-fluorophenyl)ethynyl]benzoic acid
CID 101430061
3-[2-[4-[(2,3-dimethylimidazol-4-yl)-(sulfinoamino)methyl]phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078224
3-[2-(3-carboxyphenyl)ethynyl]phthalic acid
CID 139987229
2-[3-(2-phenylethynyl)phenyl]acetic acid
CID 69085566
[3-(3-sulfanylprop-1-ynyl)phenyl]methanol
CID 169486148
2-[2-[3-(hydroxymethyl)phenyl]acetyl]benzoic acid
CID 153222498

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
The IUPAC name of 3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid (CID 118078397) is 3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid.
What is the SMILES notation for 3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
The canonical SMILES for 3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid is O=C(O)c1cccc(C#Cc2cccc(CO)c2)c1-n1cccc1.
What is the InChIKey of 3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
The InChIKey is PWCADIRUTBBELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO3/c22-14-16-6-3-5-15(13-16)9-10-17-7-4-8-18(20(23)24)19(17)21-11-1-2-12-21/h1-8,11-13,22H,14H2,(H,23,24).
What are the key properties of 3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid?
3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid has a molecular weight of 317.34 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(hydroxymethyl)phenyl]ethynyl]-2-pyrrol-1-ylbenzoic acid is sourced from PubChem (CID 118078397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).