methyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate

C16H14FNO4 — CID 11578176

IUPACmethyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C16H14FNO4/c1-22-16(21)15(20)9-14(19)13-3-2-8-18(13)10-11-4-6-12(17)7-5-11/h2-9,19H,10H2,1H3/b14-9-
InChIKeyZJWIAOWYCHGMTA-ZROIWOOFSA-N
MW303.29 g/mol
LogP2.32
Rot. Bonds5

About methyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate

methyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 11578176) has the molecular formula C16H14FNO4 and a molecular weight of 303.29 g/mol. Its IUPAC name is methyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID11578176
Molecular FormulaC16H14FNO4
Molecular Weight303.29 g/mol
Exact Mass303.09
IUPAC Namemethyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C16H14FNO4/c1-22-16(21)15(20)9-14(19)13-3-2-8-18(13)10-11-4-6-12(17)7-5-11/h2-9,19H,10H2,1H3/b14-9-
InChIKeyZJWIAOWYCHGMTA-ZROIWOOFSA-N
XLogP2.32
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.29
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate (CID 11578176) is methyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate is COC(=O)C(=O)/C=C(\O)c1cccn1Cc1ccc(F)cc1.
What is the InChIKey of methyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is ZJWIAOWYCHGMTA-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H14FNO4/c1-22-16(21)15(20)9-14(19)13-3-2-8-18(13)10-11-4-6-12(17)7-5-11/h2-9,19H,10H2,1H3/b14-9-.
What are the key properties of methyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate?
methyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 303.29 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 11578176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).