2-[N-[(4-fluorophenyl)methyl]-C-(furan-2-yl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one

C17H14FNO3 — CID 137193354

IUPAC2-[N-[(4-fluorophenyl)methyl]-C-(furan-2-yl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one
SMILESO=C1CCC(O)=C1/C(=N/Cc1ccc(F)cc1)c1ccco1
InChIInChI=1S/C17H14FNO3/c18-12-5-3-11(4-6-12)10-19-17(15-2-1-9-22-15)16-13(20)7-8-14(16)21/h1-6,9,20H,7-8,10H2/b19-17+
InChIKeySMKAYUGMEFGAHT-HTXNQAPBSA-N
MW299.30 g/mol
LogP3.58
Rot. Bonds4

About 2-[N-[(4-fluorophenyl)methyl]-C-(furan-2-yl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one

2-[N-[(4-fluorophenyl)methyl]-C-(furan-2-yl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one (PubChem CID 137193354) has the molecular formula C17H14FNO3 and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-[N-[(4-fluorophenyl)methyl]-C-(furan-2-yl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[N-[(4-fluorophenyl)methyl]-C-(furan-2-yl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one
PubChem CID137193354
Molecular FormulaC17H14FNO3
Molecular Weight299.30 g/mol
Exact Mass299.10
IUPAC Name2-[N-[(4-fluorophenyl)methyl]-C-(furan-2-yl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one
SMILESO=C1CCC(O)=C1/C(=N/Cc1ccc(F)cc1)c1ccco1
InChIInChI=1S/C17H14FNO3/c18-12-5-3-11(4-6-12)10-19-17(15-2-1-9-22-15)16-13(20)7-8-14(16)21/h1-6,9,20H,7-8,10H2/b19-17+
InChIKeySMKAYUGMEFGAHT-HTXNQAPBSA-N
XLogP3.58
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[(4-fluorophenyl)methyl]-C-(furan-2-yl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one?
The IUPAC name of 2-[N-[(4-fluorophenyl)methyl]-C-(furan-2-yl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one (CID 137193354) is 2-[N-[(4-fluorophenyl)methyl]-C-(furan-2-yl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 2-[N-[(4-fluorophenyl)methyl]-C-(furan-2-yl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 2-[N-[(4-fluorophenyl)methyl]-C-(furan-2-yl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one is O=C1CCC(O)=C1/C(=N/Cc1ccc(F)cc1)c1ccco1.
What is the InChIKey of 2-[N-[(4-fluorophenyl)methyl]-C-(furan-2-yl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one?
The InChIKey is SMKAYUGMEFGAHT-HTXNQAPBSA-N. The full InChI is InChI=1S/C17H14FNO3/c18-12-5-3-11(4-6-12)10-19-17(15-2-1-9-22-15)16-13(20)7-8-14(16)21/h1-6,9,20H,7-8,10H2/b19-17+.
What are the key properties of 2-[N-[(4-fluorophenyl)methyl]-C-(furan-2-yl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one?
2-[N-[(4-fluorophenyl)methyl]-C-(furan-2-yl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one has a molecular weight of 299.30 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[(4-fluorophenyl)methyl]-C-(furan-2-yl)carbonimidoyl]-3-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 137193354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).