3-(4-methylphenyl)-2-[2-(2-phenoxyacetyl)phenyl]quinazolin-4-one

C29H22N2O3 — CID 4039036

IUPAC3-(4-methylphenyl)-2-[2-(2-phenoxyacetyl)phenyl]quinazolin-4-one
SMILESCc1ccc(-n2c(-c3ccccc3C(=O)COc3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H22N2O3/c1-20-15-17-21(18-16-20)31-28(30-26-14-8-7-13-25(26)29(31)33)24-12-6-5-11-23(24)27(32)19-34-22-9-3-2-4-10-22/h2-18H,19H2,1H3
InChIKeyKXRDMJLKLMTLFC-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.62
Rot. Bonds6

About 3-(4-methylphenyl)-2-[2-(2-phenoxyacetyl)phenyl]quinazolin-4-one

3-(4-methylphenyl)-2-[2-(2-phenoxyacetyl)phenyl]quinazolin-4-one (PubChem CID 4039036) has the molecular formula C29H22N2O3 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-(4-methylphenyl)-2-[2-(2-phenoxyacetyl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-2-[2-(2-phenoxyacetyl)phenyl]quinazolin-4-one
PubChem CID4039036
Molecular FormulaC29H22N2O3
Molecular Weight446.51 g/mol
Exact Mass446.16
IUPAC Name3-(4-methylphenyl)-2-[2-(2-phenoxyacetyl)phenyl]quinazolin-4-one
SMILESCc1ccc(-n2c(-c3ccccc3C(=O)COc3ccccc3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C29H22N2O3/c1-20-15-17-21(18-16-20)31-28(30-26-14-8-7-13-25(26)29(31)33)24-12-6-5-11-23(24)27(32)19-34-22-9-3-2-4-10-22/h2-18H,19H2,1H3
InChIKeyKXRDMJLKLMTLFC-UHFFFAOYSA-N
XLogP5.62
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetic acid
CID 1071935
ethane;2-ethyl-3-(4-methylphenyl)quinazolin-4-one
CID 90844218
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
2-(2-ethoxyphenyl)-3-[4-(2H-tetrazol-5-yl)phenyl]quinazolin-4-one
CID 90011394
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-3-(4-methylphenyl)quinazolin-4-one
CID 40578944
3-(4-methoxyphenyl)-2-phenylquinazolin-4-one
CID 708934
2-(bromomethyl)-3-(4-methylphenyl)quinazolin-4-one
CID 15561402
4-[4-oxo-2-(phenoxymethyl)quinazolin-3-yl]benzoic acid
CID 12626569
[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]methylazanium chloride
CID 23004805
2-(2-hydroxyphenyl)-3-(4-methylphenoxy)quinazolin-4-one
CID 141088520
ethyl (2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoate
CID 2065525
N-[1-[7-chloro-3-(4-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-methyl-2-phenoxyacetamide
CID 42657601

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-2-[2-(2-phenoxyacetyl)phenyl]quinazolin-4-one?
The IUPAC name of 3-(4-methylphenyl)-2-[2-(2-phenoxyacetyl)phenyl]quinazolin-4-one (CID 4039036) is 3-(4-methylphenyl)-2-[2-(2-phenoxyacetyl)phenyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-methylphenyl)-2-[2-(2-phenoxyacetyl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-(4-methylphenyl)-2-[2-(2-phenoxyacetyl)phenyl]quinazolin-4-one is Cc1ccc(-n2c(-c3ccccc3C(=O)COc3ccccc3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-methylphenyl)-2-[2-(2-phenoxyacetyl)phenyl]quinazolin-4-one?
The InChIKey is KXRDMJLKLMTLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N2O3/c1-20-15-17-21(18-16-20)31-28(30-26-14-8-7-13-25(26)29(31)33)24-12-6-5-11-23(24)27(32)19-34-22-9-3-2-4-10-22/h2-18H,19H2,1H3.
What are the key properties of 3-(4-methylphenyl)-2-[2-(2-phenoxyacetyl)phenyl]quinazolin-4-one?
3-(4-methylphenyl)-2-[2-(2-phenoxyacetyl)phenyl]quinazolin-4-one has a molecular weight of 446.51 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-2-[2-(2-phenoxyacetyl)phenyl]quinazolin-4-one is sourced from PubChem (CID 4039036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).