2-[4-[(2S)-3-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetate

C22H16ClN2O4- — CID 9007176

IUPAC2-[4-[(2S)-3-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetate
SMILESO=C([O-])COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H17ClN2O4/c23-15-7-9-16(10-8-15)25-21(24-19-4-2-1-3-18(19)22(25)28)14-5-11-17(12-6-14)29-13-20(26)27/h1-12,21,24H,13H2,(H,26,27)/p-1/t21-/m0/s1
InChIKeyRWKCFMMAYBTRGF-NRFANRHFSA-M
MW407.83 g/mol
LogP3.24
Rot. Bonds5

About 2-[4-[(2S)-3-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetate

2-[4-[(2S)-3-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetate (PubChem CID 9007176) has the molecular formula C22H16ClN2O4- and a molecular weight of 407.83 g/mol. Its IUPAC name is 2-[4-[(2S)-3-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetate.

Molecular Properties

Compound Name2-[4-[(2S)-3-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetate
PubChem CID9007176
Molecular FormulaC22H16ClN2O4-
Molecular Weight407.83 g/mol
Exact Mass407.08
IUPAC Name2-[4-[(2S)-3-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetate
SMILESO=C([O-])COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H17ClN2O4/c23-15-7-9-16(10-8-15)25-21(24-19-4-2-1-3-18(19)22(25)28)14-5-11-17(12-6-14)29-13-20(26)27/h1-12,21,24H,13H2,(H,26,27)/p-1/t21-/m0/s1
InChIKeyRWKCFMMAYBTRGF-NRFANRHFSA-M
XLogP3.24
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2R)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetic acid
CID 9006689
2-[4-[(2S)-3-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetamide
CID 25347550
4-[(2S)-4-oxo-3-phenyl-1,2-dihydroquinazolin-2-yl]benzoate
CID 9006940
3-(4-ethoxyphenyl)-2-(4-methylphenyl)-1,2-dihydroquinazolin-4-one
CID 2853469
2-(4-chlorophenyl)-3-(4-propylphenyl)-1,2-dihydroquinazolin-4-one
CID 176687571
2-[4-[(2S)-2-(3-nitrophenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]phenoxy]acetic acid
CID 40788977
(2S)-3-(4-chlorophenyl)-2-(3,4-dihydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 25408198
3-(4-chlorophenyl)-2-[3-[(4-fluorophenoxy)methyl]-4-methoxyphenyl]-1,2-dihydroquinazolin-4-one
CID 23959783
3-(3,4-dichlorophenyl)-2-(4-propoxyphenyl)-1,2-dihydroquinazolin-4-one
CID 3122130
(2R)-2-(4-chlorophenyl)-3-(3,5-dimethylphenyl)-1,2-dihydroquinazolin-4-one
CID 1035984
(2R)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)-1,2-dihydroquinazolin-4-one
CID 9011773
2-(4-methoxyphenyl)-3-(4-propan-2-ylphenyl)-1,2-dihydroquinazolin-4-one
CID 3117510

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-3-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetate?
The IUPAC name of 2-[4-[(2S)-3-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetate (CID 9007176) is 2-[4-[(2S)-3-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetate.
What is the SMILES notation for 2-[4-[(2S)-3-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetate?
The canonical SMILES for 2-[4-[(2S)-3-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetate is O=C([O-])COc1ccc([C@H]2Nc3ccccc3C(=O)N2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-[(2S)-3-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetate?
The InChIKey is RWKCFMMAYBTRGF-NRFANRHFSA-M. The full InChI is InChI=1S/C22H17ClN2O4/c23-15-7-9-16(10-8-15)25-21(24-19-4-2-1-3-18(19)22(25)28)14-5-11-17(12-6-14)29-13-20(26)27/h1-12,21,24H,13H2,(H,26,27)/p-1/t21-/m0/s1.
What are the key properties of 2-[4-[(2S)-3-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetate?
2-[4-[(2S)-3-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetate has a molecular weight of 407.83 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-3-(4-chlorophenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]phenoxy]acetate is sourced from PubChem (CID 9007176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).