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

C16H14FNO4 — CID 71120428

IUPAC4-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCc1cc(F)ccc1Cn1cccc1C(O)=CC(=O)C(=O)O
InChIInChI=1S/C16H14FNO4/c1-10-7-12(17)5-4-11(10)9-18-6-2-3-13(18)14(19)8-15(20)16(21)22/h2-8,19H,9H2,1H3,(H,21,22)
InChIKeyZZJNPARHHIIMBU-UHFFFAOYSA-N
MW303.29 g/mol
LogP2.54
Rot. Bonds5

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

4-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 71120428) has the molecular formula C16H14FNO4 and a molecular weight of 303.29 g/mol. Its IUPAC name is 4-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name4-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID71120428
Molecular FormulaC16H14FNO4
Molecular Weight303.29 g/mol
Exact Mass303.09
IUPAC Name4-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESCc1cc(F)ccc1Cn1cccc1C(O)=CC(=O)C(=O)O
InChIInChI=1S/C16H14FNO4/c1-10-7-12(17)5-4-11(10)9-18-6-2-3-13(18)14(19)8-15(20)16(21)22/h2-8,19H,9H2,1H3,(H,21,22)
InChIKeyZZJNPARHHIIMBU-UHFFFAOYSA-N
XLogP2.54
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(Z)-4-[1-[2-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 59971218
(Z)-4-(1-ethylpyrrol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid
CID 45094938
4-hydroxy-2-oxo-4-[1-[(4-phenylphenyl)methyl]pyrrol-2-yl]but-3-enoic acid
CID 75115104
4-hydroxy-4-[1-[(4-isocyanophenyl)methyl]pyrrol-2-yl]-2-oxobut-3-enoic acid
CID 72610371
1-[(4-fluoro-2-methylphenyl)methyl]pyrrole-2-carbonitrile
CID 114652501
N-[[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]methyl]ethanamine
CID 114346652
1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]-N-methylmethanamine
CID 114346651
1-[(2-chloro-5-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 102616561
2-(4-fluoro-2-methylphenyl)acetic acid
CID 5016950
1-[(4-fluoro-2-methylphenyl)methyl]indole-3-carboxylic acid
CID 114346298
1-[(4-fluoro-2-methylphenyl)methyl]-2,3,4-trimethylpyrrole
CID 114349214
4-[1-[(2-fluorophenyl)methyl]-5-[(4-fluorophenyl)methyl]-2-oxo-3-pyridinyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 67255888

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of 4-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 71120428) is 4-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for 4-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for 4-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid is Cc1cc(F)ccc1Cn1cccc1C(O)=CC(=O)C(=O)O.
What is the InChIKey of 4-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is ZZJNPARHHIIMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO4/c1-10-7-12(17)5-4-11(10)9-18-6-2-3-13(18)14(19)8-15(20)16(21)22/h2-8,19H,9H2,1H3,(H,21,22).
What are the key properties of 4-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
4-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 303.29 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 71120428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).