2-(2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one

C21H15F3N2O2 — CID 60587937

IUPAC2-(2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2ccccc2O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H15F3N2O2/c22-21(23,24)13-6-5-7-14(12-13)26-19(16-9-2-4-11-18(16)27)25-17-10-3-1-8-15(17)20(26)28/h1-12,19,25,27H
InChIKeySMJXBYXMEPPSJL-UHFFFAOYSA-N
MW384.36 g/mol
LogP5.18
Rot. Bonds2

About 2-(2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one

2-(2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one (PubChem CID 60587937) has the molecular formula C21H15F3N2O2 and a molecular weight of 384.36 g/mol. Its IUPAC name is 2-(2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-(2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one
PubChem CID60587937
Molecular FormulaC21H15F3N2O2
Molecular Weight384.36 g/mol
Exact Mass384.11
IUPAC Name2-(2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2ccccc2O)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H15F3N2O2/c22-21(23,24)13-6-5-7-14(12-13)26-19(16-9-2-4-11-18(16)27)25-17-10-3-1-8-15(17)20(26)28/h1-12,19,25,27H
InChIKeySMJXBYXMEPPSJL-UHFFFAOYSA-N
XLogP5.18
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.36
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-(2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one (CID 60587937) is 2-(2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-(2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-(2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2NC(c2ccccc2O)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one?
The InChIKey is SMJXBYXMEPPSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O2/c22-21(23,24)13-6-5-7-14(12-13)26-19(16-9-2-4-11-18(16)27)25-17-10-3-1-8-15(17)20(26)28/h1-12,19,25,27H.
What are the key properties of 2-(2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one?
2-(2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one has a molecular weight of 384.36 g/mol, XLogP of 5.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyphenyl)-3-[3-(trifluoromethyl)phenyl]-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 60587937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).