2-(3,4-diphenyl-1H-pyrrol-2-yl)-2-oxoacetic acid

C18H13NO3 — CID 175943439

IUPAC2-(3,4-diphenyl-1H-pyrrol-2-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1[nH]cc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C18H13NO3/c20-17(18(21)22)16-15(13-9-5-2-6-10-13)14(11-19-16)12-7-3-1-4-8-12/h1-11,19H,(H,21,22)
InChIKeyHBOHYEGJDHYIHC-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.62
Rot. Bonds4

About 2-(3,4-diphenyl-1H-pyrrol-2-yl)-2-oxoacetic acid

2-(3,4-diphenyl-1H-pyrrol-2-yl)-2-oxoacetic acid (PubChem CID 175943439) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 2-(3,4-diphenyl-1H-pyrrol-2-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(3,4-diphenyl-1H-pyrrol-2-yl)-2-oxoacetic acid
PubChem CID175943439
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name2-(3,4-diphenyl-1H-pyrrol-2-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1[nH]cc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C18H13NO3/c20-17(18(21)22)16-15(13-9-5-2-6-10-13)14(11-19-16)12-7-3-1-4-8-12/h1-11,19H,(H,21,22)
InChIKeyHBOHYEGJDHYIHC-UHFFFAOYSA-N
XLogP3.62
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-methoxyphenyl)-3-phenyl-1H-pyrrole-2-carboxylate
CID 10946734
2,3,4-triphenyl-1H-pyrrole;hydrochloride
CID 172844821
methyl 3-acetamido-4-phenyl-1H-pyrrole-2-carboxylate
CID 95915732
methyl 3-(dimethylamino)-4-phenyl-1H-pyrrole-2-carboxylate
CID 14987955
2-oxo-5-phenyl-1H-pyridine-4-carboxylic acid
CID 46314981
ethyl 3,4-bis(4-fluorophenyl)-1H-pyrrole-2-carboxylate
CID 14498216
ethyl 2-[(4-oxo-3,5-diphenyl-1H-pyridine-2-carbonyl)amino]acetate
CID 141456436
2,3-diphenylbicyclo[3.1.0]hexa-1(6),2,4-triene
CID 19931086
2-oxo-3-phenyl-1H-pyridine-4-carboxylic acid
CID 46314978
oxalic acid;2-phenylphenol
CID 162319962
methane;3-phenyl-1H-indole
CID 167711687
3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-phenyl-1H-pyrrole-2-carboxylic acid
CID 155819062

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diphenyl-1H-pyrrol-2-yl)-2-oxoacetic acid?
The IUPAC name of 2-(3,4-diphenyl-1H-pyrrol-2-yl)-2-oxoacetic acid (CID 175943439) is 2-(3,4-diphenyl-1H-pyrrol-2-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(3,4-diphenyl-1H-pyrrol-2-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(3,4-diphenyl-1H-pyrrol-2-yl)-2-oxoacetic acid is O=C(O)C(=O)c1[nH]cc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 2-(3,4-diphenyl-1H-pyrrol-2-yl)-2-oxoacetic acid?
The InChIKey is HBOHYEGJDHYIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3/c20-17(18(21)22)16-15(13-9-5-2-6-10-13)14(11-19-16)12-7-3-1-4-8-12/h1-11,19H,(H,21,22).
What are the key properties of 2-(3,4-diphenyl-1H-pyrrol-2-yl)-2-oxoacetic acid?
2-(3,4-diphenyl-1H-pyrrol-2-yl)-2-oxoacetic acid has a molecular weight of 291.31 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diphenyl-1H-pyrrol-2-yl)-2-oxoacetic acid is sourced from PubChem (CID 175943439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).