(2R)-2-(2-hydroxyphenyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one

C21H17N3O3 — CID 136777371

IUPAC(2R)-2-(2-hydroxyphenyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@@H](c2ccccc2O)N1/N=C\c1ccccc1O
InChIInChI=1S/C21H17N3O3/c25-18-11-5-1-7-14(18)13-22-24-20(16-9-3-6-12-19(16)26)23-17-10-4-2-8-15(17)21(24)27/h1-13,20,23,25-26H/b22-13-/t20-/m1/s1
InChIKeyAGTQNRSMKCRTKH-ZWAQGKOVSA-N
MW359.39 g/mol
LogP3.70
Rot. Bonds3

About (2R)-2-(2-hydroxyphenyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one

(2R)-2-(2-hydroxyphenyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one (PubChem CID 136777371) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is (2R)-2-(2-hydroxyphenyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2R)-2-(2-hydroxyphenyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one
PubChem CID136777371
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name(2R)-2-(2-hydroxyphenyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@@H](c2ccccc2O)N1/N=C\c1ccccc1O
InChIInChI=1S/C21H17N3O3/c25-18-11-5-1-7-14(18)13-22-24-20(16-9-3-6-12-19(16)26)23-17-10-4-2-8-15(17)21(24)27/h1-13,20,23,25-26H/b22-13-/t20-/m1/s1
InChIKeyAGTQNRSMKCRTKH-ZWAQGKOVSA-N
XLogP3.70
TPSA85.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-hydroxyphenyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2R)-2-(2-hydroxyphenyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one (CID 136777371) is (2R)-2-(2-hydroxyphenyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2R)-2-(2-hydroxyphenyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2R)-2-(2-hydroxyphenyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@@H](c2ccccc2O)N1/N=C\c1ccccc1O.
What is the InChIKey of (2R)-2-(2-hydroxyphenyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one?
The InChIKey is AGTQNRSMKCRTKH-ZWAQGKOVSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-18-11-5-1-7-14(18)13-22-24-20(16-9-3-6-12-19(16)26)23-17-10-4-2-8-15(17)21(24)27/h1-13,20,23,25-26H/b22-13-/t20-/m1/s1.
What are the key properties of (2R)-2-(2-hydroxyphenyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one?
(2R)-2-(2-hydroxyphenyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one has a molecular weight of 359.39 g/mol, XLogP of 3.70, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-hydroxyphenyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 136777371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).