7-[2-(4-fluorophenyl)ethynyl]-3-(furan-2-ylmethyl)quinazolin-4-one

C21H13FN2O2 — CID 58574147

IUPAC7-[2-(4-fluorophenyl)ethynyl]-3-(furan-2-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccc(C#Cc3ccc(F)cc3)cc2ncn1Cc1ccco1
InChIInChI=1S/C21H13FN2O2/c22-17-8-5-15(6-9-17)3-4-16-7-10-19-20(12-16)23-14-24(21(19)25)13-18-2-1-11-26-18/h1-2,5-12,14H,13H2
InChIKeyDPCFLPZFNLGDRI-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.58
Rot. Bonds2

About 7-[2-(4-fluorophenyl)ethynyl]-3-(furan-2-ylmethyl)quinazolin-4-one

7-[2-(4-fluorophenyl)ethynyl]-3-(furan-2-ylmethyl)quinazolin-4-one (PubChem CID 58574147) has the molecular formula C21H13FN2O2 and a molecular weight of 344.35 g/mol. Its IUPAC name is 7-[2-(4-fluorophenyl)ethynyl]-3-(furan-2-ylmethyl)quinazolin-4-one.

Molecular Properties

Compound Name7-[2-(4-fluorophenyl)ethynyl]-3-(furan-2-ylmethyl)quinazolin-4-one
PubChem CID58574147
Molecular FormulaC21H13FN2O2
Molecular Weight344.35 g/mol
Exact Mass344.10
IUPAC Name7-[2-(4-fluorophenyl)ethynyl]-3-(furan-2-ylmethyl)quinazolin-4-one
SMILESO=c1c2ccc(C#Cc3ccc(F)cc3)cc2ncn1Cc1ccco1
InChIInChI=1S/C21H13FN2O2/c22-17-8-5-15(6-9-17)3-4-16-7-10-19-20(12-16)23-14-24(21(19)25)13-18-2-1-11-26-18/h1-2,5-12,14H,13H2
InChIKeyDPCFLPZFNLGDRI-UHFFFAOYSA-N
XLogP3.58
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluorophenyl)ethynyl]-3-(furan-2-ylmethyl)quinazolin-4-one?
The IUPAC name of 7-[2-(4-fluorophenyl)ethynyl]-3-(furan-2-ylmethyl)quinazolin-4-one (CID 58574147) is 7-[2-(4-fluorophenyl)ethynyl]-3-(furan-2-ylmethyl)quinazolin-4-one.
What is the SMILES notation for 7-[2-(4-fluorophenyl)ethynyl]-3-(furan-2-ylmethyl)quinazolin-4-one?
The canonical SMILES for 7-[2-(4-fluorophenyl)ethynyl]-3-(furan-2-ylmethyl)quinazolin-4-one is O=c1c2ccc(C#Cc3ccc(F)cc3)cc2ncn1Cc1ccco1.
What is the InChIKey of 7-[2-(4-fluorophenyl)ethynyl]-3-(furan-2-ylmethyl)quinazolin-4-one?
The InChIKey is DPCFLPZFNLGDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN2O2/c22-17-8-5-15(6-9-17)3-4-16-7-10-19-20(12-16)23-14-24(21(19)25)13-18-2-1-11-26-18/h1-2,5-12,14H,13H2.
What are the key properties of 7-[2-(4-fluorophenyl)ethynyl]-3-(furan-2-ylmethyl)quinazolin-4-one?
7-[2-(4-fluorophenyl)ethynyl]-3-(furan-2-ylmethyl)quinazolin-4-one has a molecular weight of 344.35 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-fluorophenyl)ethynyl]-3-(furan-2-ylmethyl)quinazolin-4-one is sourced from PubChem (CID 58574147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).