(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'}

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Related Compounds

(2S)-2-(4-hydroxyphenyl)-3-[(Z)-(4-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one
CID 136765479
3-[(E)-(4-fluorophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one
CID 46906352
3-[(2-bromophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one
CID 174843474
(2R)-2-(2-hydroxyphenyl)-3-[(Z)-(2-hydroxyphenyl)methylideneamino]-1,2-dihydroquinazolin-4-one
CID 136777371
(2S)-3-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one
CID 136882713
(E)-4-[[(2R)-2-(4-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]amino]-4-oxobut-2-enoate
CID 2040602
(2S)-3-hydroxy-2-phenyl-1,2-dihydroquinazolin-4-one
CID 692260
iron(2+);bis((2R)-2-pyridin-2-yl-3-[(E)-pyridin-2-ylmethylideneamino]-1,2-dihydroquinazolin-4-one);ditetrafluoroborate
CID 139177349
(2S)-3-(1,3-benzodioxol-5-yl)-2-(4-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9007617
N-[2-(4-hydroxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-2-phenoxyacetamide
CID 18887339
copper;2-phenyl-3-[(E)-1-pyridin-2-ylethylideneamino]-1,2-dihydroquinazolin-4-one;dichloride
CID 46861760
(2S)-3-cyclopropyl-2-(3-hydroxyphenyl)-1,2-dihydroquinazolin-4-one
CID 9008682

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).