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

C15H11FN4O3 — CID 69139495

IUPAC1-[5-[(2-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1nn[nH]n1)c1ccc(Cc2ccccc2F)o1
InChIInChI=1S/C15H11FN4O3/c16-11-4-2-1-3-9(11)7-10-5-6-14(23-10)12(21)8-13(22)15-17-19-20-18-15/h1-6,8,22H,7H2,(H,17,18,19,20)
InChIKeyYMHRIBKBRICQLG-UHFFFAOYSA-N
MW314.28 g/mol
LogP2.30
Rot. Bonds5

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

1-[5-[(2-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69139495) has the molecular formula C15H11FN4O3 and a molecular weight of 314.28 g/mol. Its IUPAC name is 1-[5-[(2-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[5-[(2-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69139495
Molecular FormulaC15H11FN4O3
Molecular Weight314.28 g/mol
Exact Mass314.08
IUPAC Name1-[5-[(2-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1nn[nH]n1)c1ccc(Cc2ccccc2F)o1
InChIInChI=1S/C15H11FN4O3/c16-11-4-2-1-3-9(11)7-10-5-6-14(23-10)12(21)8-13(22)15-17-19-20-18-15/h1-6,8,22H,7H2,(H,17,18,19,20)
InChIKeyYMHRIBKBRICQLG-UHFFFAOYSA-N
XLogP2.30
TPSA104.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.28
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69137859
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
3-hydroxy-1-[4-[(4-methylphenyl)methyl]furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69140161
(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
(Z)-1-[5-[(4-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-pyrazin-2-ylprop-2-en-1-one
CID 6478848
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
1-[4-(4-chlorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69142033
3-[4-[(4-acetylphenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69140252
3-[5-[(3-fluorophenyl)methyl]thiophen-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138608
1-[3-(4-fluorophenyl)sulfonylfuran-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138157
3-hydroxy-3-[4-(pyridin-2-ylmethyl)-1H-pyrazol-5-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69140846

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[5-[(2-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69139495) is 1-[5-[(2-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[5-[(2-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[5-[(2-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1nn[nH]n1)c1ccc(Cc2ccccc2F)o1.
What is the InChIKey of 1-[5-[(2-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is YMHRIBKBRICQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O3/c16-11-4-2-1-3-9(11)7-10-5-6-14(23-10)12(21)8-13(22)15-17-19-20-18-15/h1-6,8,22H,7H2,(H,17,18,19,20).
What are the key properties of 1-[5-[(2-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one?
1-[5-[(2-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 314.28 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2-fluorophenyl)methyl]furan-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69139495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).