(Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-pyrazin-2-ylprop-2-en-1-one

C18H13FN2O3 — CID 6478848

IUPAC(Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-pyrazin-2-ylprop-2-en-1-one
SMILESO=C(/C=C(\O)c1cnccn1)c1ccc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C18H13FN2O3/c19-13-3-1-12(2-4-13)9-14-5-6-18(24-14)17(23)10-16(22)15-11-20-7-8-21-15/h1-8,10-11,22H,9H2/b16-10-
InChIKeyQTGCDRVWYGABCR-YBEGLDIGSA-N
MW324.31 g/mol
LogP3.58
Rot. Bonds5

About (Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-pyrazin-2-ylprop-2-en-1-one

(Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-pyrazin-2-ylprop-2-en-1-one (PubChem CID 6478848) has the molecular formula C18H13FN2O3 and a molecular weight of 324.31 g/mol. Its IUPAC name is (Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-pyrazin-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-pyrazin-2-ylprop-2-en-1-one
PubChem CID6478848
Molecular FormulaC18H13FN2O3
Molecular Weight324.31 g/mol
Exact Mass324.09
IUPAC Name(Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-pyrazin-2-ylprop-2-en-1-one
SMILESO=C(/C=C(\O)c1cnccn1)c1ccc(Cc2ccc(F)cc2)o1
InChIInChI=1S/C18H13FN2O3/c19-13-3-1-12(2-4-13)9-14-5-6-18(24-14)17(23)10-16(22)15-11-20-7-8-21-15/h1-8,10-11,22H,9H2/b16-10-
InChIKeyQTGCDRVWYGABCR-YBEGLDIGSA-N
XLogP3.58
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-[(Z)-3-[5-[(4-fluorophenyl)methyl]furan-2-yl]-1-hydroxy-3-oxoprop-1-enyl]pyridine-3-carboxylic acid
CID 6478850
1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(1-methylpyrrol-2-yl)prop-2-en-1-one
CID 509499
4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2-hydroxy-4-oxo-N-pyridin-2-ylbut-2-enamide
CID 69138597
(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
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
methyl (Z)-4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-4-hydroxy-2-oxobut-3-enoate
CID 22209624
(E)-3-(4-fluorophenyl)-1-pyrazin-2-ylprop-2-en-1-one
CID 146001170
4-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
CID 150021266
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]pyrazine-2-carboxamide
CID 51202265
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
(Z)-1-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-3-hydroxypent-2-ene-1,4-dione
CID 118244664
4-[5-[(4-fluorophenyl)methyl]furan-2-yl]-2,4-dioxobutanoic acid
CID 91404110

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-pyrazin-2-ylprop-2-en-1-one?
The IUPAC name of (Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-pyrazin-2-ylprop-2-en-1-one (CID 6478848) is (Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-pyrazin-2-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-pyrazin-2-ylprop-2-en-1-one?
The canonical SMILES for (Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-pyrazin-2-ylprop-2-en-1-one is O=C(/C=C(\O)c1cnccn1)c1ccc(Cc2ccc(F)cc2)o1.
What is the InChIKey of (Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-pyrazin-2-ylprop-2-en-1-one?
The InChIKey is QTGCDRVWYGABCR-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H13FN2O3/c19-13-3-1-12(2-4-13)9-14-5-6-18(24-14)17(23)10-16(22)15-11-20-7-8-21-15/h1-8,10-11,22H,9H2/b16-10-.
What are the key properties of (Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-pyrazin-2-ylprop-2-en-1-one?
(Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-pyrazin-2-ylprop-2-en-1-one has a molecular weight of 324.31 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-pyrazin-2-ylprop-2-en-1-one is sourced from PubChem (CID 6478848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).