methyl 4-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate

C24H22N2O3 — CID 994206

IUPACmethyl 4-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C24H22N2O3/c1-15-8-13-19(14-16(15)2)26-22(17-9-11-18(12-10-17)24(28)29-3)25-21-7-5-4-6-20(21)23(26)27/h4-14,22,25H,1-3H3/t22-/m0/s1
InChIKeyFHYTVZHNAXYVSO-QFIPXVFZSA-N
MW386.45 g/mol
LogP4.86
Rot. Bonds3

About methyl 4-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate

methyl 4-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate (PubChem CID 994206) has the molecular formula C24H22N2O3 and a molecular weight of 386.45 g/mol. Its IUPAC name is methyl 4-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate
PubChem CID994206
Molecular FormulaC24H22N2O3
Molecular Weight386.45 g/mol
Exact Mass386.16
IUPAC Namemethyl 4-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C24H22N2O3/c1-15-8-13-19(14-16(15)2)26-22(17-9-11-18(12-10-17)24(28)29-3)25-21-7-5-4-6-20(21)23(26)27/h4-14,22,25H,1-3H3/t22-/m0/s1
InChIKeyFHYTVZHNAXYVSO-QFIPXVFZSA-N
XLogP4.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate with MolForge

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Related Compounds

4-[3-(3-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid
CID 17409789
(2S)-2,3-bis(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 805625
methyl 4-[(2R)-6-bromo-3-(3-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate
CID 1009300
methyl 4-[(2S)-4-oxo-3-propyl-1,2-dihydroquinazolin-2-yl]benzoate
CID 9008981
N-[4-[3-(3-chloro-4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenyl]acetamide
CID 42915002
(2S)-3-(3,4-dimethylphenyl)-2-(3-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 1104815
4-[3-(4-fluorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoic acid
CID 43000917
4-[(2S)-4-oxo-3-phenyl-1,2-dihydroquinazolin-2-yl]benzoate
CID 9006940
N-[4-[2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]phenyl]acetamide
CID 3988866
3-(4-methylphenyl)-2-phenyl-1,2-dihydroquinazolin-4-one
CID 3112058
(2S)-3-(4-methylphenyl)-2-phenyl-1,2-dihydroquinazolin-4-one
CID 7331947
methyl 4-[(2R)-4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-1,2-dihydroquinazolin-2-yl]benzoate
CID 25337703

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate (CID 994206) is methyl 4-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate is COC(=O)c1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(C)c(C)c2)cc1.
What is the InChIKey of methyl 4-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate?
The InChIKey is FHYTVZHNAXYVSO-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H22N2O3/c1-15-8-13-19(14-16(15)2)26-22(17-9-11-18(12-10-17)24(28)29-3)25-21-7-5-4-6-20(21)23(26)27/h4-14,22,25H,1-3H3/t22-/m0/s1.
What are the key properties of methyl 4-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate?
methyl 4-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate has a molecular weight of 386.45 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2S)-3-(3,4-dimethylphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]benzoate is sourced from PubChem (CID 994206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).