2-[2-(3-chlorophenyl)-6-[3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetic acid

C21H19ClN2O4 — CID 118915233

IUPAC2-[2-(3-chlorophenyl)-6-[3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetic acid
SMILESO=C(O)Cn1c(-c2cccc(Cl)c2)nc2ccc(C3CC(CO)C3)cc2c1=O
InChIInChI=1S/C21H19ClN2O4/c22-16-3-1-2-14(8-16)20-23-18-5-4-13(15-6-12(7-15)11-25)9-17(18)21(28)24(20)10-19(26)27/h1-5,8-9,12,15,25H,6-7,10-11H2,(H,26,27)
InChIKeyZPUMBMAVAZQGAM-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.29
Rot. Bonds5

About 2-[2-(3-chlorophenyl)-6-[3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetic acid

2-[2-(3-chlorophenyl)-6-[3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetic acid (PubChem CID 118915233) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is 2-[2-(3-chlorophenyl)-6-[3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-chlorophenyl)-6-[3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetic acid
PubChem CID118915233
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name2-[2-(3-chlorophenyl)-6-[3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetic acid
SMILESO=C(O)Cn1c(-c2cccc(Cl)c2)nc2ccc(C3CC(CO)C3)cc2c1=O
InChIInChI=1S/C21H19ClN2O4/c22-16-3-1-2-14(8-16)20-23-18-5-4-13(15-6-12(7-15)11-25)9-17(18)21(28)24(20)10-19(26)27/h1-5,8-9,12,15,25H,6-7,10-11H2,(H,26,27)
InChIKeyZPUMBMAVAZQGAM-UHFFFAOYSA-N
XLogP3.29
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chlorophenyl)-6-[3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetic acid?
The IUPAC name of 2-[2-(3-chlorophenyl)-6-[3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetic acid (CID 118915233) is 2-[2-(3-chlorophenyl)-6-[3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-chlorophenyl)-6-[3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetic acid?
The canonical SMILES for 2-[2-(3-chlorophenyl)-6-[3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetic acid is O=C(O)Cn1c(-c2cccc(Cl)c2)nc2ccc(C3CC(CO)C3)cc2c1=O.
What is the InChIKey of 2-[2-(3-chlorophenyl)-6-[3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetic acid?
The InChIKey is ZPUMBMAVAZQGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c22-16-3-1-2-14(8-16)20-23-18-5-4-13(15-6-12(7-15)11-25)9-17(18)21(28)24(20)10-19(26)27/h1-5,8-9,12,15,25H,6-7,10-11H2,(H,26,27).
What are the key properties of 2-[2-(3-chlorophenyl)-6-[3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetic acid?
2-[2-(3-chlorophenyl)-6-[3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetic acid has a molecular weight of 398.85 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chlorophenyl)-6-[3-(hydroxymethyl)cyclobutyl]-4-oxoquinazolin-3-yl]acetic acid is sourced from PubChem (CID 118915233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).