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

C15H11FN4O3 — CID 69137859

IUPAC3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cocc1Cc1ccc(F)cc1)c1nn[nH]n1
InChIInChI=1S/C15H11FN4O3/c16-11-3-1-9(2-4-11)5-10-7-23-8-12(10)13(21)6-14(22)15-17-19-20-18-15/h1-4,6-8,21H,5H2,(H,17,18,19,20)
InChIKeyOSNPGSNVIKALMO-UHFFFAOYSA-N
MW314.28 g/mol
LogP2.30
Rot. Bonds5

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

3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 69137859) has the molecular formula C15H11FN4O3 and a molecular weight of 314.28 g/mol. Its IUPAC name is 3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
PubChem CID69137859
Molecular FormulaC15H11FN4O3
Molecular Weight314.28 g/mol
Exact Mass314.08
IUPAC Name3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
SMILESO=C(C=C(O)c1cocc1Cc1ccc(F)cc1)c1nn[nH]n1
InChIInChI=1S/C15H11FN4O3/c16-11-3-1-9(2-4-11)5-10-7-23-8-12(10)13(21)6-14(22)15-17-19-20-18-15/h1-4,6-8,21H,5H2,(H,17,18,19,20)
InChIKeyOSNPGSNVIKALMO-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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of 3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 69137859) is 3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is O=C(C=C(O)c1cocc1Cc1ccc(F)cc1)c1nn[nH]n1.
What is the InChIKey of 3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is OSNPGSNVIKALMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN4O3/c16-11-3-1-9(2-4-11)5-10-7-23-8-12(10)13(21)6-14(22)15-17-19-20-18-15/h1-4,6-8,21H,5H2,(H,17,18,19,20).
What are the key properties of 3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(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 3-[4-[(4-fluorophenyl)methyl]furan-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 69137859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).