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

C17H16FNO4 — CID 118733594

IUPACethyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C17H16FNO4/c1-2-23-17(22)16(21)10-15(20)14-4-3-9-19(14)11-12-5-7-13(18)8-6-12/h3-10,20H,2,11H2,1H3/b15-10-
InChIKeyOFXOKSNXDKJRIU-GDNBJRDFSA-N
MW317.32 g/mol
LogP2.71
Rot. Bonds6

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

ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 118733594) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID118733594
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Nameethyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cccn1Cc1ccc(F)cc1
InChIInChI=1S/C17H16FNO4/c1-2-23-17(22)16(21)10-15(20)14-4-3-9-19(14)11-12-5-7-13(18)8-6-12/h3-10,20H,2,11H2,1H3/b15-10-
InChIKeyOFXOKSNXDKJRIU-GDNBJRDFSA-N
XLogP2.71
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.71
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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Related Compounds

1-((2-fluorophenyl)methyl)-1H-pyrrole-2-carboxylic acid
CID 3245457
(Z)-4-hydroxy-2-oxo-4-[1-(3-phenylpropyl)pyrrol-2-yl]but-3-enoic acid
CID 45481559
2F-Viminol
CID 57419227
(Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxo-but-2-enoic acid
CID 5742696
ethyl (E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate
CID 6479506
(Z)-4-(1-benzylpyrrol-2-yl)-4-hydroxy-2-oxobut-3-enoic acid
CID 44404026
(Z)-4-(1-benzylpyrrol-3-yl)-4-hydroxy-2-oxobut-3-enoic acid
CID 45481567
ethyl (2Z,5E)-6-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxo-hexa-2,5-dienoate
CID 72710939
ethyl (2Z,5E)-6-[1-[(3,4-difluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxo-hexa-2,5-dienoate
CID 72711158
ethyl (E)-6-[1-[(3,4-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate
CID 73670635
ethyl (E)-6-[1-[(2,3-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate
CID 76309890
ethyl (E)-6-[1-[(2,6-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate
CID 76320810

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate (CID 118733594) is ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate is CCOC(=O)C(=O)/C=C(\O)c1cccn1Cc1ccc(F)cc1.
What is the InChIKey of ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is OFXOKSNXDKJRIU-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H16FNO4/c1-2-23-17(22)16(21)10-15(20)14-4-3-9-19(14)11-12-5-7-13(18)8-6-12/h3-10,20H,2,11H2,1H3/b15-10-.
What are the key properties of ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate?
ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 317.32 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 118733594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).