1-ethyl-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione

C25H21F3N2O4 — CID 73345856

IUPAC1-ethyl-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(c2ccc(O)c(OC)c2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C25H21F3N2O4/c1-3-29-18-11-10-16(25(26,27)28)14-19(18)30(17-7-5-4-6-8-17)24(33)22(23(29)32)15-9-12-20(31)21(13-15)34-2/h4-14,22,31H,3H2,1-2H3
InChIKeyXICDDEMZRGQJJM-UHFFFAOYSA-N
MW470.45 g/mol
LogP5.23
Rot. Bonds4

About 1-ethyl-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione

1-ethyl-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione (PubChem CID 73345856) has the molecular formula C25H21F3N2O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is 1-ethyl-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name1-ethyl-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
PubChem CID73345856
Molecular FormulaC25H21F3N2O4
Molecular Weight470.45 g/mol
Exact Mass470.15
IUPAC Name1-ethyl-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione
SMILESCCN1C(=O)C(c2ccc(O)c(OC)c2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C25H21F3N2O4/c1-3-29-18-11-10-16(25(26,27)28)14-19(18)30(17-7-5-4-6-8-17)24(33)22(23(29)32)15-9-12-20(31)21(13-15)34-2/h4-14,22,31H,3H2,1-2H3
InChIKeyXICDDEMZRGQJJM-UHFFFAOYSA-N
XLogP5.23
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 1-ethyl-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione (CID 73345856) is 1-ethyl-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 1-ethyl-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 1-ethyl-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione is CCN1C(=O)C(c2ccc(O)c(OC)c2)C(=O)N(c2ccccc2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-ethyl-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione?
The InChIKey is XICDDEMZRGQJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O4/c1-3-29-18-11-10-16(25(26,27)28)14-19(18)30(17-7-5-4-6-8-17)24(33)22(23(29)32)15-9-12-20(31)21(13-15)34-2/h4-14,22,31H,3H2,1-2H3.
What are the key properties of 1-ethyl-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione?
1-ethyl-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione has a molecular weight of 470.45 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-hydroxy-3-methoxyphenyl)-5-phenyl-7-(trifluoromethyl)-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 73345856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).