4-[2-[(2-fluorophenyl)methyl]-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

C15H12FNO4 — CID 69140701

IUPAC4-[2-[(2-fluorophenyl)methyl]-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1cc[nH]c1Cc1ccccc1F
InChIInChI=1S/C15H12FNO4/c16-11-4-2-1-3-9(11)7-12-10(5-6-17-12)13(18)8-14(19)15(20)21/h1-6,8,17-18H,7H2,(H,20,21)
InChIKeyFHGRSHLRTFNIDV-UHFFFAOYSA-N
MW289.26 g/mol
LogP2.30
Rot. Bonds5

About 4-[2-[(2-fluorophenyl)methyl]-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid

4-[2-[(2-fluorophenyl)methyl]-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 69140701) has the molecular formula C15H12FNO4 and a molecular weight of 289.26 g/mol. Its IUPAC name is 4-[2-[(2-fluorophenyl)methyl]-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-[2-[(2-fluorophenyl)methyl]-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID69140701
Molecular FormulaC15H12FNO4
Molecular Weight289.26 g/mol
Exact Mass289.08
IUPAC Name4-[2-[(2-fluorophenyl)methyl]-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1cc[nH]c1Cc1ccccc1F
InChIInChI=1S/C15H12FNO4/c16-11-4-2-1-3-9(11)7-12-10(5-6-17-12)13(18)8-14(19)15(20)21/h1-6,8,17-18H,7H2,(H,20,21)
InChIKeyFHGRSHLRTFNIDV-UHFFFAOYSA-N
XLogP2.30
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.26
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[2-[(2-fluorophenyl)methyl]-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 67255888
4-[3-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 69138994
(Z)-4-[5-benzyl-1-[(2,6-difluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 70690289
methyl 4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 75049792
(Z)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 166606602
(Z)-4-[3-[(2-fluorophenyl)methyl]phenyl]-N-[3-[[(E)-4-[3-[(2-fluorophenyl)methyl]phenyl]-4-hydroxy-2-oxobut-3-enoyl]amino]propyl]-4-hydroxy-2-oxobut-3-enamide
CID 20833742
4-[4-[(2-fluorophenyl)methyl]-1H-pyrrol-2-yl]-2,4-dioxobutanoic acid
CID 18363403
2-(3-benzoyl-1H-pyrrol-2-yl)acetic acid
CID 86174561
(Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 11695776
2-fluorobenzoic acid;oxalic acid;hydrate
CID 172785033
carbonic acid;1-ethyl-2-fluorobenzene
CID 174964119
2-[(2-fluorophenyl)methyl]-N-(2-phenylethyl)benzamide
CID 174954311

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-fluorophenyl)methyl]-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-[2-[(2-fluorophenyl)methyl]-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 69140701) is 4-[2-[(2-fluorophenyl)methyl]-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-[2-[(2-fluorophenyl)methyl]-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-[2-[(2-fluorophenyl)methyl]-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)C=C(O)c1cc[nH]c1Cc1ccccc1F.
What is the InChIKey of 4-[2-[(2-fluorophenyl)methyl]-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is FHGRSHLRTFNIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FNO4/c16-11-4-2-1-3-9(11)7-12-10(5-6-17-12)13(18)8-14(19)15(20)21/h1-6,8,17-18H,7H2,(H,20,21).
What are the key properties of 4-[2-[(2-fluorophenyl)methyl]-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid?
4-[2-[(2-fluorophenyl)methyl]-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 289.26 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-fluorophenyl)methyl]-1H-pyrrol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 69140701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).