6-chloro-3-(4-phenylbutyl)-1,4-dihydroquinazolin-2-one

C18H19ClN2O — CID 46232633

IUPAC6-chloro-3-(4-phenylbutyl)-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2ccc(Cl)cc2CN1CCCCc1ccccc1
InChIInChI=1S/C18H19ClN2O/c19-16-9-10-17-15(12-16)13-21(18(22)20-17)11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-10,12H,4-5,8,11,13H2,(H,20,22)
InChIKeyFLLDEQNUTXJSER-UHFFFAOYSA-N
MW314.82 g/mol
LogP4.71
Rot. Bonds5

About 6-chloro-3-(4-phenylbutyl)-1,4-dihydroquinazolin-2-one

6-chloro-3-(4-phenylbutyl)-1,4-dihydroquinazolin-2-one (PubChem CID 46232633) has the molecular formula C18H19ClN2O and a molecular weight of 314.82 g/mol. Its IUPAC name is 6-chloro-3-(4-phenylbutyl)-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name6-chloro-3-(4-phenylbutyl)-1,4-dihydroquinazolin-2-one
PubChem CID46232633
Molecular FormulaC18H19ClN2O
Molecular Weight314.82 g/mol
Exact Mass314.12
IUPAC Name6-chloro-3-(4-phenylbutyl)-1,4-dihydroquinazolin-2-one
SMILESO=C1Nc2ccc(Cl)cc2CN1CCCCc1ccccc1
InChIInChI=1S/C18H19ClN2O/c19-16-9-10-17-15(12-16)13-21(18(22)20-17)11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-10,12H,4-5,8,11,13H2,(H,20,22)
InChIKeyFLLDEQNUTXJSER-UHFFFAOYSA-N
XLogP4.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.82
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 6-chloro-3-(4-phenylbutyl)-1,4-dihydroquinazolin-2-one?
The IUPAC name of 6-chloro-3-(4-phenylbutyl)-1,4-dihydroquinazolin-2-one (CID 46232633) is 6-chloro-3-(4-phenylbutyl)-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for 6-chloro-3-(4-phenylbutyl)-1,4-dihydroquinazolin-2-one?
The canonical SMILES for 6-chloro-3-(4-phenylbutyl)-1,4-dihydroquinazolin-2-one is O=C1Nc2ccc(Cl)cc2CN1CCCCc1ccccc1.
What is the InChIKey of 6-chloro-3-(4-phenylbutyl)-1,4-dihydroquinazolin-2-one?
The InChIKey is FLLDEQNUTXJSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O/c19-16-9-10-17-15(12-16)13-21(18(22)20-17)11-5-4-8-14-6-2-1-3-7-14/h1-3,6-7,9-10,12H,4-5,8,11,13H2,(H,20,22).
What are the key properties of 6-chloro-3-(4-phenylbutyl)-1,4-dihydroquinazolin-2-one?
6-chloro-3-(4-phenylbutyl)-1,4-dihydroquinazolin-2-one has a molecular weight of 314.82 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(4-phenylbutyl)-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 46232633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).