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

C16H14FNO4 — CID 59971218

IUPAC(Z)-4-[1-[2-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cccn1CCc1ccc(F)cc1
InChIInChI=1S/C16H14FNO4/c17-12-5-3-11(4-6-12)7-9-18-8-1-2-13(18)14(19)10-15(20)16(21)22/h1-6,8,10,19H,7,9H2,(H,21,22)/b14-10-
InChIKeyWQCFZFCTBOUKDX-UVTDQMKNSA-N
MW303.29 g/mol
LogP2.42
Rot. Bonds6

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

(Z)-4-[1-[2-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 59971218) has the molecular formula C16H14FNO4 and a molecular weight of 303.29 g/mol. Its IUPAC name is (Z)-4-[1-[2-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1-[2-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID59971218
Molecular FormulaC16H14FNO4
Molecular Weight303.29 g/mol
Exact Mass303.09
IUPAC Name(Z)-4-[1-[2-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1cccn1CCc1ccc(F)cc1
InChIInChI=1S/C16H14FNO4/c17-12-5-3-11(4-6-12)7-9-18-8-1-2-13(18)14(19)10-15(20)16(21)22/h1-6,8,10,19H,7,9H2,(H,21,22)/b14-10-
InChIKeyWQCFZFCTBOUKDX-UVTDQMKNSA-N
XLogP2.42
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 52.42
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-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-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 71120428
4-[1-[1-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 71120429
3-(4-fluorophenyl)-1-(1-methylpyrrol-2-yl)propan-1-one
CID 163213477
(Z)-4-[1-[(4-fluorophenyl)methyl]indol-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 11695776
1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1-methylpyrrol-2-yl)prop-2-en-1-one
CID 509499
(Z)-4-[1-benzyl-3-[(4-fluorophenyl)methyl]-2,4-dioxopyrimidin-5-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 58914584
4-[3-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 69138994
(2Z,5E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid
CID 6479228
(Z)-4-[7-fluoro-1-[(4-fluorophenyl)methyl]-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 24950231
1-[1-(4-phenylbutyl)pyrrol-2-yl]ethanone
CID 114334265

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[1-[2-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[1-[2-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 59971218) is (Z)-4-[1-[2-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[1-[2-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[1-[2-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1cccn1CCc1ccc(F)cc1.
What is the InChIKey of (Z)-4-[1-[2-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is WQCFZFCTBOUKDX-UVTDQMKNSA-N. The full InChI is InChI=1S/C16H14FNO4/c17-12-5-3-11(4-6-12)7-9-18-8-1-2-13(18)14(19)10-15(20)16(21)22/h1-6,8,10,19H,7,9H2,(H,21,22)/b14-10-.
What are the key properties of (Z)-4-[1-[2-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[1-[2-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 303.29 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1-[2-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 59971218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).