3-[(2S)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoic acid

C22H19NO5 — CID 51519975

IUPAC3-[(2S)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoic acid
SMILESCc1ccccc1[C@H]1C(C(=O)C2CC2)=C(O)C(=O)N1c1cccc(C(=O)O)c1
InChIInChI=1S/C22H19NO5/c1-12-5-2-3-8-16(12)18-17(19(24)13-9-10-13)20(25)21(26)23(18)15-7-4-6-14(11-15)22(27)28/h2-8,11,13,18,25H,9-10H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyKVWBFIXMKVKEMR-SFHVURJKSA-N
MW377.40 g/mol
LogP3.57
Rot. Bonds5

About 3-[(2S)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoic acid

3-[(2S)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoic acid (PubChem CID 51519975) has the molecular formula C22H19NO5 and a molecular weight of 377.40 g/mol. Its IUPAC name is 3-[(2S)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(2S)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoic acid
PubChem CID51519975
Molecular FormulaC22H19NO5
Molecular Weight377.40 g/mol
Exact Mass377.13
IUPAC Name3-[(2S)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoic acid
SMILESCc1ccccc1[C@H]1C(C(=O)C2CC2)=C(O)C(=O)N1c1cccc(C(=O)O)c1
InChIInChI=1S/C22H19NO5/c1-12-5-2-3-8-16(12)18-17(19(24)13-9-10-13)20(25)21(26)23(18)15-7-4-6-14(11-15)22(27)28/h2-8,11,13,18,25H,9-10H2,1H3,(H,27,28)/t18-/m0/s1
InChIKeyKVWBFIXMKVKEMR-SFHVURJKSA-N
XLogP3.57
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[3-(2,2-dimethylpropanoyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108685218
dimethyl 5-[3-(cyclopropanecarbonyl)-2-(2,5-dimethylphenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]benzene-1,3-dicarboxylate
CID 51111373
3-[4-hydroxy-5-oxo-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid
CID 3516879
3-(cyclopropanecarbonyl)-2-(4-fluorophenyl)-4-hydroxy-1-phenyl-2H-pyrrol-5-one
CID 43842667
4-hydroxy-2-(2-methylphenyl)-3-(thiophene-2-carbonyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108685252
1-(3,4-difluorophenyl)-4-hydroxy-2-(2-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108606479
3-[2-(2,5-dimethoxyphenyl)-4-hydroxy-5-oxo-3-(3-phenylprop-2-enoyl)-2H-pyrrol-1-yl]benzoic acid
CID 3708962
3-(5-bromo-1-benzofuran-2-carbonyl)-4-hydroxy-2-(2-methylphenyl)-1-phenyl-2H-pyrrol-5-one
CID 108651020
(4E)-4-[hydroxy(phenyl)methylidene]-5-(2-methylphenyl)-1-(3-methylphenyl)pyrrolidine-2,3-dione
CID 108650777
3-[(5S)-4-[hydroxy(phenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]benzoic acid
CID 7462071
4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(2-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 108685325
(2S)-3-acetyl-2-(2-chlorophenyl)-4-hydroxy-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 1110000

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[(2S)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoic acid (CID 51519975) is 3-[(2S)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[(2S)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[(2S)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoic acid is Cc1ccccc1[C@H]1C(C(=O)C2CC2)=C(O)C(=O)N1c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(2S)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoic acid?
The InChIKey is KVWBFIXMKVKEMR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H19NO5/c1-12-5-2-3-8-16(12)18-17(19(24)13-9-10-13)20(25)21(26)23(18)15-7-4-6-14(11-15)22(27)28/h2-8,11,13,18,25H,9-10H2,1H3,(H,27,28)/t18-/m0/s1.
What are the key properties of 3-[(2S)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoic acid?
3-[(2S)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoic acid has a molecular weight of 377.40 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-(cyclopropanecarbonyl)-4-hydroxy-2-(2-methylphenyl)-5-oxo-2H-pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 51519975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).