(2S)-2-(4-hydroxyphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one

C21H17N3O3 — CID 135572008

IUPAC(2S)-2-(4-hydroxyphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2ccc(O)cc2)N1/N=C/c1ccc(O)cc1
InChIInChI=1S/C21H17N3O3/c25-16-9-5-14(6-10-16)13-22-24-20(15-7-11-17(26)12-8-15)23-19-4-2-1-3-18(19)21(24)27/h1-13,20,23,25-26H/b22-13+/t20-/m0/s1
InChIKeyYTXHYKSCSIKERP-BOURKTIISA-N
MW359.39 g/mol
LogP3.70
Rot. Bonds3

About (2S)-2-(4-hydroxyphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one

(2S)-2-(4-hydroxyphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one (PubChem CID 135572008) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is (2S)-2-(4-hydroxyphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-(4-hydroxyphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one
PubChem CID135572008
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name(2S)-2-(4-hydroxyphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2N[C@H](c2ccc(O)cc2)N1/N=C/c1ccc(O)cc1
InChIInChI=1S/C21H17N3O3/c25-16-9-5-14(6-10-16)13-22-24-20(15-7-11-17(26)12-8-15)23-19-4-2-1-3-18(19)21(24)27/h1-13,20,23,25-26H/b22-13+/t20-/m0/s1
InChIKeyYTXHYKSCSIKERP-BOURKTIISA-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_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-(4-hydroxyphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-hydroxyphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one?
The IUPAC name of (2S)-2-(4-hydroxyphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one (CID 135572008) is (2S)-2-(4-hydroxyphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for (2S)-2-(4-hydroxyphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for (2S)-2-(4-hydroxyphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2N[C@H](c2ccc(O)cc2)N1/N=C/c1ccc(O)cc1.
What is the InChIKey of (2S)-2-(4-hydroxyphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one?
The InChIKey is YTXHYKSCSIKERP-BOURKTIISA-N. The full InChI is InChI=1S/C21H17N3O3/c25-16-9-5-14(6-10-16)13-22-24-20(15-7-11-17(26)12-8-15)23-19-4-2-1-3-18(19)21(24)27/h1-13,20,23,25-26H/b22-13+/t20-/m0/s1.
What are the key properties of (2S)-2-(4-hydroxyphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one?
(2S)-2-(4-hydroxyphenyl)-3-[(E)-(4-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 (2S)-2-(4-hydroxyphenyl)-3-[(E)-(4-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 135572008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).