3-[2-(3,4-dihydroxyphenyl)ethyl]-5-hydroxy-2-phenyl-5-(trifluoromethyl)imidazol-4-one

C18H15F3N2O4 — CID 4903461

IUPAC3-[2-(3,4-dihydroxyphenyl)ethyl]-5-hydroxy-2-phenyl-5-(trifluoromethyl)imidazol-4-one
SMILESO=C1N(CCc2ccc(O)c(O)c2)C(c2ccccc2)=NC1(O)C(F)(F)F
InChIInChI=1S/C18H15F3N2O4/c19-18(20,21)17(27)16(26)23(15(22-17)12-4-2-1-3-5-12)9-8-11-6-7-13(24)14(25)10-11/h1-7,10,24-25,27H,8-9H2
InChIKeyPRWIKQBFBXFTPJ-UHFFFAOYSA-N
MW380.32 g/mol
LogP2.18
Rot. Bonds4

About 3-[2-(3,4-dihydroxyphenyl)ethyl]-5-hydroxy-2-phenyl-5-(trifluoromethyl)imidazol-4-one

3-[2-(3,4-dihydroxyphenyl)ethyl]-5-hydroxy-2-phenyl-5-(trifluoromethyl)imidazol-4-one (PubChem CID 4903461) has the molecular formula C18H15F3N2O4 and a molecular weight of 380.32 g/mol. Its IUPAC name is 3-[2-(3,4-dihydroxyphenyl)ethyl]-5-hydroxy-2-phenyl-5-(trifluoromethyl)imidazol-4-one.

Molecular Properties

Compound Name3-[2-(3,4-dihydroxyphenyl)ethyl]-5-hydroxy-2-phenyl-5-(trifluoromethyl)imidazol-4-one
PubChem CID4903461
Molecular FormulaC18H15F3N2O4
Molecular Weight380.32 g/mol
Exact Mass380.10
IUPAC Name3-[2-(3,4-dihydroxyphenyl)ethyl]-5-hydroxy-2-phenyl-5-(trifluoromethyl)imidazol-4-one
SMILESO=C1N(CCc2ccc(O)c(O)c2)C(c2ccccc2)=NC1(O)C(F)(F)F
InChIInChI=1S/C18H15F3N2O4/c19-18(20,21)17(27)16(26)23(15(22-17)12-4-2-1-3-5-12)9-8-11-6-7-13(24)14(25)10-11/h1-7,10,24-25,27H,8-9H2
InChIKeyPRWIKQBFBXFTPJ-UHFFFAOYSA-N
XLogP2.18
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 3-[2-(3,4-dihydroxyphenyl)ethyl]-5-hydroxy-2-phenyl-5-(trifluoromethyl)imidazol-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

Related Compounds

ethyl N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]carbamate
CID 4901739
5-Hydroxy-3-[2-(4-hydroxyphenyl)ethyl]-2-phenyl-5-(trifluoromethyl)imidazol-4-one
CID 4901864
N-[1-[2-(3,4-dihydroxyphenyl)ethyl]-5-oxo-2-phenyl-4-(trifluoromethyl)imidazol-4-yl]acetamide
CID 4975370
6-(3,4-dihydroxyphenyl)-8-(4-hydroxyphenyl)-7-methyl-2H-imidazo[1,2-a]pyrazin-7-ium-3-one
CID 136650951

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dihydroxyphenyl)ethyl]-5-hydroxy-2-phenyl-5-(trifluoromethyl)imidazol-4-one?
The IUPAC name of 3-[2-(3,4-dihydroxyphenyl)ethyl]-5-hydroxy-2-phenyl-5-(trifluoromethyl)imidazol-4-one (CID 4903461) is 3-[2-(3,4-dihydroxyphenyl)ethyl]-5-hydroxy-2-phenyl-5-(trifluoromethyl)imidazol-4-one.
What is the SMILES notation for 3-[2-(3,4-dihydroxyphenyl)ethyl]-5-hydroxy-2-phenyl-5-(trifluoromethyl)imidazol-4-one?
The canonical SMILES for 3-[2-(3,4-dihydroxyphenyl)ethyl]-5-hydroxy-2-phenyl-5-(trifluoromethyl)imidazol-4-one is O=C1N(CCc2ccc(O)c(O)c2)C(c2ccccc2)=NC1(O)C(F)(F)F.
What is the InChIKey of 3-[2-(3,4-dihydroxyphenyl)ethyl]-5-hydroxy-2-phenyl-5-(trifluoromethyl)imidazol-4-one?
The InChIKey is PRWIKQBFBXFTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4/c19-18(20,21)17(27)16(26)23(15(22-17)12-4-2-1-3-5-12)9-8-11-6-7-13(24)14(25)10-11/h1-7,10,24-25,27H,8-9H2.
What are the key properties of 3-[2-(3,4-dihydroxyphenyl)ethyl]-5-hydroxy-2-phenyl-5-(trifluoromethyl)imidazol-4-one?
3-[2-(3,4-dihydroxyphenyl)ethyl]-5-hydroxy-2-phenyl-5-(trifluoromethyl)imidazol-4-one has a molecular weight of 380.32 g/mol, XLogP of 2.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dihydroxyphenyl)ethyl]-5-hydroxy-2-phenyl-5-(trifluoromethyl)imidazol-4-one is sourced from PubChem (CID 4903461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).