(Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-pyrrol-2-yl)prop-2-en-1-one

C18H14FNO3 — CID 6478857

IUPAC(Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C(\O)c1ccc[nH]1)c1ccc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C18H14FNO3/c19-13-5-3-12(4-6-13)10-14-7-8-18(23-14)17(22)11-16(21)15-2-1-9-20-15/h1-9,11,20-21H,10H2/b16-11-
InChIKeyCFINZADQLZLKHZ-WJDWOHSUSA-N
MW311.31 g/mol
LogP4.12
Rot. Bonds5

About (Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-pyrrol-2-yl)prop-2-en-1-one

(Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-pyrrol-2-yl)prop-2-en-1-one (PubChem CID 6478857) has the molecular formula C18H14FNO3 and a molecular weight of 311.31 g/mol. Its IUPAC name is (Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-pyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-pyrrol-2-yl)prop-2-en-1-one
PubChem CID6478857
Molecular FormulaC18H14FNO3
Molecular Weight311.31 g/mol
Exact Mass311.10
IUPAC Name(Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-pyrrol-2-yl)prop-2-en-1-one
SMILESO=C(/C=C(\O)c1ccc[nH]1)c1ccc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C18H14FNO3/c19-13-5-3-12(4-6-13)10-14-7-8-18(23-14)17(22)11-16(21)15-2-1-9-20-15/h1-9,11,20-21H,10H2/b16-11-
InChIKeyCFINZADQLZLKHZ-WJDWOHSUSA-N
XLogP4.12
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of (Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-pyrrol-2-yl)prop-2-en-1-one (CID 6478857) is (Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-pyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-pyrrol-2-yl)prop-2-en-1-one is O=C(/C=C(\O)c1ccc[nH]1)c1ccc(Cc2ccc(F)cc2)o1.
What is the InChIKey of (Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
The InChIKey is CFINZADQLZLKHZ-WJDWOHSUSA-N. The full InChI is InChI=1S/C18H14FNO3/c19-13-5-3-12(4-6-13)10-14-7-8-18(23-14)17(22)11-16(21)15-2-1-9-20-15/h1-9,11,20-21H,10H2/b16-11-.
What are the key properties of (Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-pyrrol-2-yl)prop-2-en-1-one?
(Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-pyrrol-2-yl)prop-2-en-1-one has a molecular weight of 311.31 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-pyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 6478857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).