3-[(3-chlorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one

C24H17ClN2O — CID 10172753

IUPAC3-[(3-chlorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one
SMILESO=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1cccc(Cl)c1
InChIInChI=1S/C24H17ClN2O/c25-21-11-5-10-20(14-21)16-27-17-26-23-13-12-19(15-22(23)24(27)28)9-4-8-18-6-2-1-3-7-18/h1-3,5-7,10-15,17H,8,16H2
InChIKeyHDNMYVBBUPHVAM-UHFFFAOYSA-N
MW384.87 g/mol
LogP4.69
Rot. Bonds3

About 3-[(3-chlorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one

3-[(3-chlorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one (PubChem CID 10172753) has the molecular formula C24H17ClN2O and a molecular weight of 384.87 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one
PubChem CID10172753
Molecular FormulaC24H17ClN2O
Molecular Weight384.87 g/mol
Exact Mass384.10
IUPAC Name3-[(3-chlorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one
SMILESO=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1cccc(Cl)c1
InChIInChI=1S/C24H17ClN2O/c25-21-11-5-10-20(14-21)16-27-17-26-23-13-12-19(15-22(23)24(27)28)9-4-8-18-6-2-1-3-7-18/h1-3,5-7,10-15,17H,8,16H2
InChIKeyHDNMYVBBUPHVAM-UHFFFAOYSA-N
XLogP4.69
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-[(3-chlorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one?
The IUPAC name of 3-[(3-chlorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one (CID 10172753) is 3-[(3-chlorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one.
What is the SMILES notation for 3-[(3-chlorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one?
The canonical SMILES for 3-[(3-chlorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one is O=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1cccc(Cl)c1.
What is the InChIKey of 3-[(3-chlorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one?
The InChIKey is HDNMYVBBUPHVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O/c25-21-11-5-10-20(14-21)16-27-17-26-23-13-12-19(15-22(23)24(27)28)9-4-8-18-6-2-1-3-7-18/h1-3,5-7,10-15,17H,8,16H2.
What are the key properties of 3-[(3-chlorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one?
3-[(3-chlorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one has a molecular weight of 384.87 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one is sourced from PubChem (CID 10172753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).