(3,4-dimethylphenyl) 2-(4-oxoquinazolin-3-yl)acetate

C18H16N2O3 — CID 9097161

IUPAC(3,4-dimethylphenyl) 2-(4-oxoquinazolin-3-yl)acetate
SMILESCc1ccc(OC(=O)Cn2cnc3ccccc3c2=O)cc1C
InChIInChI=1S/C18H16N2O3/c1-12-7-8-14(9-13(12)2)23-17(21)10-20-11-19-16-6-4-3-5-15(16)18(20)22/h3-9,11H,10H2,1-2H3
InChIKeyHWLFBOLGKDCJFF-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.62
Rot. Bonds3

About (3,4-dimethylphenyl) 2-(4-oxoquinazolin-3-yl)acetate

(3,4-dimethylphenyl) 2-(4-oxoquinazolin-3-yl)acetate (PubChem CID 9097161) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (3,4-dimethylphenyl) 2-(4-oxoquinazolin-3-yl)acetate.

Molecular Properties

Compound Name(3,4-dimethylphenyl) 2-(4-oxoquinazolin-3-yl)acetate
PubChem CID9097161
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(3,4-dimethylphenyl) 2-(4-oxoquinazolin-3-yl)acetate
SMILESCc1ccc(OC(=O)Cn2cnc3ccccc3c2=O)cc1C
InChIInChI=1S/C18H16N2O3/c1-12-7-8-14(9-13(12)2)23-17(21)10-20-11-19-16-6-4-3-5-15(16)18(20)22/h3-9,11H,10H2,1-2H3
InChIKeyHWLFBOLGKDCJFF-UHFFFAOYSA-N
XLogP2.62
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3,4-dimethylphenyl)-2-oxoethyl]quinazolin-4-one
CID 932622
(4-chloro-2-methylphenyl) 2-(4-oxoquinazolin-3-yl)acetate
CID 4784076
N-(3,4-dimethylphenyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 852114
N-[4-(3,4-dimethylphenyl)sulfanylphenyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 4785568
(2-oxochromen-7-yl) 3-(4-oxoquinazolin-3-yl)propanoate
CID 16573083
3-(3-methyl-2-oxobutyl)quinazolin-4-one
CID 78949362
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 3533504
N-[4-(3-methylphenoxy)phenyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 7758722
N-[1-(2,5-dimethylphenyl)ethyl]-2-(4-oxoquinazolin-3-yl)acetamide
CID 43009851
N-(3-methylphenyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 2904511
(5-methyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-oxoquinazolin-3-yl)acetate
CID 32611315
N-(5-chloro-2-methylphenyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 853101

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylphenyl) 2-(4-oxoquinazolin-3-yl)acetate?
The IUPAC name of (3,4-dimethylphenyl) 2-(4-oxoquinazolin-3-yl)acetate (CID 9097161) is (3,4-dimethylphenyl) 2-(4-oxoquinazolin-3-yl)acetate.
What is the SMILES notation for (3,4-dimethylphenyl) 2-(4-oxoquinazolin-3-yl)acetate?
The canonical SMILES for (3,4-dimethylphenyl) 2-(4-oxoquinazolin-3-yl)acetate is Cc1ccc(OC(=O)Cn2cnc3ccccc3c2=O)cc1C.
What is the InChIKey of (3,4-dimethylphenyl) 2-(4-oxoquinazolin-3-yl)acetate?
The InChIKey is HWLFBOLGKDCJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12-7-8-14(9-13(12)2)23-17(21)10-20-11-19-16-6-4-3-5-15(16)18(20)22/h3-9,11H,10H2,1-2H3.
What are the key properties of (3,4-dimethylphenyl) 2-(4-oxoquinazolin-3-yl)acetate?
(3,4-dimethylphenyl) 2-(4-oxoquinazolin-3-yl)acetate has a molecular weight of 308.34 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylphenyl) 2-(4-oxoquinazolin-3-yl)acetate is sourced from PubChem (CID 9097161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).