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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Related Compounds

(Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-pyrazin-2-ylprop-2-en-1-one
CID 6478848
6-[(Z)-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-hydroxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid
CID 6478850
(E)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(5-propyl-1H-1,2,4-triazol-3-yl)prop-2-en-1-one
CID 22209642
methyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate
CID 22209624
3-(4-fluorophenyl)-1-(1-methylpyrrol-2-yl)propan-1-one
CID 163213477
4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2-hydroxy-4-oxo-N-pyridin-2-ylbut-2-enamide
CID 69138597
(Z)-4-[1-[2-(4-fluorophenyl)ethyl]pyrrol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
CID 59971218
1-[5-[(2,5-difluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138476
1-[1-(benzenesulfonyl)pyrrol-2-yl]-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]propane-1,2-dione
CID 69137739
4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid
CID 91404110
methyl 4-(5-benzylfuran-2-yl)-4-hydroxy-2-oxobut-3-enoate
CID 67425173
3-hydroxy-1-[5-[(4-methoxyphenyl)methyl]furan-2-yl]-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69139946

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).