7-chloro-3-[(4-methylphenyl)methyl]quinazolin-4-one

C16H13ClN2O — CID 853041

IUPAC7-chloro-3-[(4-methylphenyl)methyl]quinazolin-4-one
SMILESCc1ccc(Cn2cnc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C16H13ClN2O/c1-11-2-4-12(5-3-11)9-19-10-18-15-8-13(17)6-7-14(15)16(19)20/h2-8,10H,9H2,1H3
InChIKeyHIJGKMLIDCAGSC-UHFFFAOYSA-N
MW284.75 g/mol
LogP3.41
Rot. Bonds2

About 7-chloro-3-[(4-methylphenyl)methyl]quinazolin-4-one

7-chloro-3-[(4-methylphenyl)methyl]quinazolin-4-one (PubChem CID 853041) has the molecular formula C16H13ClN2O and a molecular weight of 284.75 g/mol. Its IUPAC name is 7-chloro-3-[(4-methylphenyl)methyl]quinazolin-4-one.

Molecular Properties

Compound Name7-chloro-3-[(4-methylphenyl)methyl]quinazolin-4-one
PubChem CID853041
Molecular FormulaC16H13ClN2O
Molecular Weight284.75 g/mol
Exact Mass284.07
IUPAC Name7-chloro-3-[(4-methylphenyl)methyl]quinazolin-4-one
SMILESCc1ccc(Cn2cnc3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C16H13ClN2O/c1-11-2-4-12(5-3-11)9-19-10-18-15-8-13(17)6-7-14(15)16(19)20/h2-8,10H,9H2,1H3
InChIKeyHIJGKMLIDCAGSC-UHFFFAOYSA-N
XLogP3.41
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.75
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(4-methylphenyl)methyl]quinazolin-4-one?
The IUPAC name of 7-chloro-3-[(4-methylphenyl)methyl]quinazolin-4-one (CID 853041) is 7-chloro-3-[(4-methylphenyl)methyl]quinazolin-4-one.
What is the SMILES notation for 7-chloro-3-[(4-methylphenyl)methyl]quinazolin-4-one?
The canonical SMILES for 7-chloro-3-[(4-methylphenyl)methyl]quinazolin-4-one is Cc1ccc(Cn2cnc3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of 7-chloro-3-[(4-methylphenyl)methyl]quinazolin-4-one?
The InChIKey is HIJGKMLIDCAGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O/c1-11-2-4-12(5-3-11)9-19-10-18-15-8-13(17)6-7-14(15)16(19)20/h2-8,10H,9H2,1H3.
What are the key properties of 7-chloro-3-[(4-methylphenyl)methyl]quinazolin-4-one?
7-chloro-3-[(4-methylphenyl)methyl]quinazolin-4-one has a molecular weight of 284.75 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(4-methylphenyl)methyl]quinazolin-4-one is sourced from PubChem (CID 853041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).