methyl 2-[2-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3-phenylpropanoate

C24H21ClN2O3 — CID 122179891

IUPACmethyl 2-[2-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2NC1c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN2O3/c1-30-24(29)21(15-16-7-3-2-4-8-16)27-22(17-11-13-18(25)14-12-17)26-20-10-6-5-9-19(20)23(27)28/h2-14,21-22,26H,15H2,1H3
InChIKeyOMPCUOMTQJRQEV-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.69
Rot. Bonds5

About methyl 2-[2-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3-phenylpropanoate

methyl 2-[2-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3-phenylpropanoate (PubChem CID 122179891) has the molecular formula C24H21ClN2O3 and a molecular weight of 420.90 g/mol. Its IUPAC name is methyl 2-[2-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3-phenylpropanoate
PubChem CID122179891
Molecular FormulaC24H21ClN2O3
Molecular Weight420.90 g/mol
Exact Mass420.12
IUPAC Namemethyl 2-[2-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2NC1c1ccc(Cl)cc1
InChIInChI=1S/C24H21ClN2O3/c1-30-24(29)21(15-16-7-3-2-4-8-16)27-22(17-11-13-18(25)14-12-17)26-20-10-6-5-9-19(20)23(27)28/h2-14,21-22,26H,15H2,1H3
InChIKeyOMPCUOMTQJRQEV-UHFFFAOYSA-N
XLogP4.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3-phenylpropanoate?
The IUPAC name of methyl 2-[2-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3-phenylpropanoate (CID 122179891) is methyl 2-[2-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[2-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[2-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2NC1c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[2-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3-phenylpropanoate?
The InChIKey is OMPCUOMTQJRQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O3/c1-30-24(29)21(15-16-7-3-2-4-8-16)27-22(17-11-13-18(25)14-12-17)26-20-10-6-5-9-19(20)23(27)28/h2-14,21-22,26H,15H2,1H3.
What are the key properties of methyl 2-[2-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3-phenylpropanoate?
methyl 2-[2-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3-phenylpropanoate has a molecular weight of 420.90 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-3-phenylpropanoate is sourced from PubChem (CID 122179891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).