(4-chloro-2-methylphenyl) 2-(4-oxoquinazolin-3-yl)acetate

C17H13ClN2O3 — CID 4784076

IUPAC(4-chloro-2-methylphenyl) 2-(4-oxoquinazolin-3-yl)acetate
SMILESCc1cc(Cl)ccc1OC(=O)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C17H13ClN2O3/c1-11-8-12(18)6-7-15(11)23-16(21)9-20-10-19-14-5-3-2-4-13(14)17(20)22/h2-8,10H,9H2,1H3
InChIKeyAIIDHCBCPHXJKT-UHFFFAOYSA-N
MW328.76 g/mol
LogP2.96
Rot. Bonds3

About (4-chloro-2-methylphenyl) 2-(4-oxoquinazolin-3-yl)acetate

(4-chloro-2-methylphenyl) 2-(4-oxoquinazolin-3-yl)acetate (PubChem CID 4784076) has the molecular formula C17H13ClN2O3 and a molecular weight of 328.76 g/mol. Its IUPAC name is (4-chloro-2-methylphenyl) 2-(4-oxoquinazolin-3-yl)acetate.

Molecular Properties

Compound Name(4-chloro-2-methylphenyl) 2-(4-oxoquinazolin-3-yl)acetate
PubChem CID4784076
Molecular FormulaC17H13ClN2O3
Molecular Weight328.76 g/mol
Exact Mass328.06
IUPAC Name(4-chloro-2-methylphenyl) 2-(4-oxoquinazolin-3-yl)acetate
SMILESCc1cc(Cl)ccc1OC(=O)Cn1cnc2ccccc2c1=O
InChIInChI=1S/C17H13ClN2O3/c1-11-8-12(18)6-7-15(11)23-16(21)9-20-10-19-14-5-3-2-4-13(14)17(20)22/h2-8,10H,9H2,1H3
InChIKeyAIIDHCBCPHXJKT-UHFFFAOYSA-N
XLogP2.96
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 52.96
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

(3,4-dimethylphenyl) 2-(4-oxoquinazolin-3-yl)acetate
CID 9097161
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(4-oxoquinazolin-3-yl)acetate
CID 7995034
N-(5-chloro-2-methylphenyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 853101
3-[2-(2,5-dichlorophenyl)-2-oxoethyl]quinazolin-4-one
CID 17436537
3-(3-methyl-2-oxobutyl)quinazolin-4-one
CID 78949362
N-(3-chlorophenyl)-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]acetamide
CID 4126183
2-methyl-N-[4-methyl-3-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]phenyl]propanamide
CID 55708476
3-[2-(3,4-dimethylphenyl)-2-oxoethyl]quinazolin-4-one
CID 932622
N-(3,4-dimethylphenyl)-2-(4-oxoquinazolin-3-yl)acetamide
CID 852114
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 29458541
N-(2,5-dichlorophenyl)-2-[[2-(4-oxoquinazolin-3-yl)acetyl]amino]acetamide
CID 9440401
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-(4-oxoquinazolin-3-yl)acetate
CID 46792839

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylphenyl) 2-(4-oxoquinazolin-3-yl)acetate?
The IUPAC name of (4-chloro-2-methylphenyl) 2-(4-oxoquinazolin-3-yl)acetate (CID 4784076) is (4-chloro-2-methylphenyl) 2-(4-oxoquinazolin-3-yl)acetate.
What is the SMILES notation for (4-chloro-2-methylphenyl) 2-(4-oxoquinazolin-3-yl)acetate?
The canonical SMILES for (4-chloro-2-methylphenyl) 2-(4-oxoquinazolin-3-yl)acetate is Cc1cc(Cl)ccc1OC(=O)Cn1cnc2ccccc2c1=O.
What is the InChIKey of (4-chloro-2-methylphenyl) 2-(4-oxoquinazolin-3-yl)acetate?
The InChIKey is AIIDHCBCPHXJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3/c1-11-8-12(18)6-7-15(11)23-16(21)9-20-10-19-14-5-3-2-4-13(14)17(20)22/h2-8,10H,9H2,1H3.
What are the key properties of (4-chloro-2-methylphenyl) 2-(4-oxoquinazolin-3-yl)acetate?
(4-chloro-2-methylphenyl) 2-(4-oxoquinazolin-3-yl)acetate has a molecular weight of 328.76 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylphenyl) 2-(4-oxoquinazolin-3-yl)acetate is sourced from PubChem (CID 4784076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).