ethyl 3-(4-methylphenyl)-4-oxoquinazoline-2-carboxylate

C18H16N2O3 — CID 827715

IUPACethyl 3-(4-methylphenyl)-4-oxoquinazoline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C18H16N2O3/c1-3-23-18(22)16-19-15-7-5-4-6-14(15)17(21)20(16)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3
InChIKeyKDLWRVXQNWMWCI-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.87
Rot. Bonds3

About ethyl 3-(4-methylphenyl)-4-oxoquinazoline-2-carboxylate

ethyl 3-(4-methylphenyl)-4-oxoquinazoline-2-carboxylate (PubChem CID 827715) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)-4-oxoquinazoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)-4-oxoquinazoline-2-carboxylate
PubChem CID827715
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Nameethyl 3-(4-methylphenyl)-4-oxoquinazoline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1
InChIInChI=1S/C18H16N2O3/c1-3-23-18(22)16-19-15-7-5-4-6-14(15)17(21)20(16)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3
InChIKeyKDLWRVXQNWMWCI-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)-4-oxoquinazoline-2-carboxylate?
The IUPAC name of ethyl 3-(4-methylphenyl)-4-oxoquinazoline-2-carboxylate (CID 827715) is ethyl 3-(4-methylphenyl)-4-oxoquinazoline-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)-4-oxoquinazoline-2-carboxylate?
The canonical SMILES for ethyl 3-(4-methylphenyl)-4-oxoquinazoline-2-carboxylate is CCOC(=O)c1nc2ccccc2c(=O)n1-c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(4-methylphenyl)-4-oxoquinazoline-2-carboxylate?
The InChIKey is KDLWRVXQNWMWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-3-23-18(22)16-19-15-7-5-4-6-14(15)17(21)20(16)13-10-8-12(2)9-11-13/h4-11H,3H2,1-2H3.
What are the key properties of ethyl 3-(4-methylphenyl)-4-oxoquinazoline-2-carboxylate?
ethyl 3-(4-methylphenyl)-4-oxoquinazoline-2-carboxylate has a molecular weight of 308.34 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)-4-oxoquinazoline-2-carboxylate is sourced from PubChem (CID 827715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).