(2R)-2-(5-chloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one

C22H17ClN2O4 — CID 25408125

About (2R)-2-(5-chloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one

(2R)-2-(5-chloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one (PubChem CID 25408125) has the molecular formula C22H17ClN2O4 and a molecular weight of 408.84 g/mol. Its IUPAC name is (2R)-2-(5-chloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one.

Molecular Properties

• Compound Name: (2R)-2-(5-chloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one
• PubChem CID: 25408125
• Molecular Formula: C22H17ClN2O4
• Molecular Weight: 408.84 g/mol
• Exact Mass: 408.09
• IUPAC Name: (2R)-2-(5-chloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one
• SMILES: O=C1c2ccccc2N[C@@H](c2cc(Cl)ccc2O)N1c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H17ClN2O4/c23-13-5-7-18(26)16(11-13)21-24-17-4-2-1-3-15(17)22(27)25(21)14-6-8-19-20(12-14)29-10-9-28-19/h1-8,11-12,21,24,26H,9-10H2/t21-/m1/s1
• InChIKey: TVEMTFIBDVGACO-OAQYLSRUSA-N
• XLogP: 4.59
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.84
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-chloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one?

The IUPAC name of (2R)-2-(5-chloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one (CID 25408125) is (2R)-2-(5-chloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one.

What is the SMILES notation for (2R)-2-(5-chloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one?

The canonical SMILES for (2R)-2-(5-chloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@@H](c2cc(Cl)ccc2O)N1c1ccc2c(c1)OCCO2.

What is the InChIKey of (2R)-2-(5-chloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one?

The InChIKey is TVEMTFIBDVGACO-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H17ClN2O4/c23-13-5-7-18(26)16(11-13)21-24-17-4-2-1-3-15(17)22(27)25(21)14-6-8-19-20(12-14)29-10-9-28-19/h1-8,11-12,21,24,26H,9-10H2/t21-/m1/s1.

What are the key properties of (2R)-2-(5-chloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one?

(2R)-2-(5-chloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one has a molecular weight of 408.84 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(5-chloro-2-hydroxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 25408125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).