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

C19H16FNO3 — CID 509499

IUPAC1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1-methylpyrrol-2-yl)prop-2-en-1-one
SMILESCn1cccc1C(O)=CC(=O)c1ccc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C19H16FNO3/c1-21-10-2-3-16(21)17(22)12-18(23)19-9-8-15(24-19)11-13-4-6-14(20)7-5-13/h2-10,12,22H,11H2,1H3
InChIKeyRBDCSGVTHZOTKP-UHFFFAOYSA-N
MW325.34 g/mol
LogP4.13
Rot. Bonds5

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

1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1-methylpyrrol-2-yl)prop-2-en-1-one (PubChem CID 509499) has the molecular formula C19H16FNO3 and a molecular weight of 325.34 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1-methylpyrrol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1-methylpyrrol-2-yl)prop-2-en-1-one
PubChem CID509499
Molecular FormulaC19H16FNO3
Molecular Weight325.34 g/mol
Exact Mass325.11
IUPAC Name1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1-methylpyrrol-2-yl)prop-2-en-1-one
SMILESCn1cccc1C(O)=CC(=O)c1ccc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C19H16FNO3/c1-21-10-2-3-16(21)17(22)12-18(23)19-9-8-15(24-19)11-13-4-6-14(20)7-5-13/h2-10,12,22H,11H2,1H3
InChIKeyRBDCSGVTHZOTKP-UHFFFAOYSA-N
XLogP4.13
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.34
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1-methylpyrrol-2-yl)prop-2-en-1-one?
The IUPAC name of 1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1-methylpyrrol-2-yl)prop-2-en-1-one (CID 509499) is 1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1-methylpyrrol-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1-methylpyrrol-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1-methylpyrrol-2-yl)prop-2-en-1-one is Cn1cccc1C(O)=CC(=O)c1ccc(Cc2ccc(F)cc2)o1.
What is the InChIKey of 1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1-methylpyrrol-2-yl)prop-2-en-1-one?
The InChIKey is RBDCSGVTHZOTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO3/c1-21-10-2-3-16(21)17(22)12-18(23)19-9-8-15(24-19)11-13-4-6-14(20)7-5-13/h2-10,12,22H,11H2,1H3.
What are the key properties of 1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1-methylpyrrol-2-yl)prop-2-en-1-one?
1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1-methylpyrrol-2-yl)prop-2-en-1-one has a molecular weight of 325.34 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1-methylpyrrol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 509499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).