2-[6-(furan-2-yl)-6-oxohexyl]-3H-quinazolin-4-one

C18H18N2O3 — CID 137279052

IUPAC2-[6-(furan-2-yl)-6-oxohexyl]-3H-quinazolin-4-one
SMILESO=C(CCCCCc1nc2ccccc2c(=O)[nH]1)c1ccco1
InChIInChI=1S/C18H18N2O3/c21-15(16-10-6-12-23-16)9-2-1-3-11-17-19-14-8-5-4-7-13(14)18(22)20-17/h4-8,10,12H,1-3,9,11H2,(H,19,20,22)
InChIKeyZUMWWOMGCNHCCQ-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.50
Rot. Bonds7

About 2-[6-(furan-2-yl)-6-oxohexyl]-3H-quinazolin-4-one

2-[6-(furan-2-yl)-6-oxohexyl]-3H-quinazolin-4-one (PubChem CID 137279052) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[6-(furan-2-yl)-6-oxohexyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[6-(furan-2-yl)-6-oxohexyl]-3H-quinazolin-4-one
PubChem CID137279052
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name2-[6-(furan-2-yl)-6-oxohexyl]-3H-quinazolin-4-one
SMILESO=C(CCCCCc1nc2ccccc2c(=O)[nH]1)c1ccco1
InChIInChI=1S/C18H18N2O3/c21-15(16-10-6-12-23-16)9-2-1-3-11-17-19-14-8-5-4-7-13(14)18(22)20-17/h4-8,10,12H,1-3,9,11H2,(H,19,20,22)
InChIKeyZUMWWOMGCNHCCQ-UHFFFAOYSA-N
XLogP3.50
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(furan-2-yl)-6-oxohexyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[6-(furan-2-yl)-6-oxohexyl]-3H-quinazolin-4-one (CID 137279052) is 2-[6-(furan-2-yl)-6-oxohexyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[6-(furan-2-yl)-6-oxohexyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[6-(furan-2-yl)-6-oxohexyl]-3H-quinazolin-4-one is O=C(CCCCCc1nc2ccccc2c(=O)[nH]1)c1ccco1.
What is the InChIKey of 2-[6-(furan-2-yl)-6-oxohexyl]-3H-quinazolin-4-one?
The InChIKey is ZUMWWOMGCNHCCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c21-15(16-10-6-12-23-16)9-2-1-3-11-17-19-14-8-5-4-7-13(14)18(22)20-17/h4-8,10,12H,1-3,9,11H2,(H,19,20,22).
What are the key properties of 2-[6-(furan-2-yl)-6-oxohexyl]-3H-quinazolin-4-one?
2-[6-(furan-2-yl)-6-oxohexyl]-3H-quinazolin-4-one has a molecular weight of 310.35 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(furan-2-yl)-6-oxohexyl]-3H-quinazolin-4-one is sourced from PubChem (CID 137279052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).