[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone

C54H68F6N2O6 — CID 172927735

IUPAC[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone
SMILESCCO/C(C)=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CO.CCc1cc(C(C)=O)ccc1CO
InChIInChI=1S/C25H30F3NO2.C18H24F3NO2.C11H14O2/c1-3-19-14-21(10-11-22(19)15-30)17(2)29-31-16-18-9-12-23(20-7-5-4-6-8-20)24(13-18)25(26,27)28;1-3-23-13(2)22-24-12-14-9-10-16(15-7-5-4-6-8-15)17(11-14)18(19,20)21;1-3-9-6-10(8(2)13)4-5-11(9)7-12/h9-14,20,30H,3-8,15-16H2,1-2H3;9-11,15H,3-8,12H2,1-2H3;4-6,12H,3,7H2,1-2H3/b29-17+;22-13-;
InChIKeyOFRQSRAVNHKUGK-RTFAFRDQSA-N
MW955.13 g/mol
LogP14.33
Rot. Bonds15

About [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone

[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone (PubChem CID 172927735) has the molecular formula C54H68F6N2O6 and a molecular weight of 955.13 g/mol. Its IUPAC name is [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone.

Molecular Properties

Compound Name[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone
PubChem CID172927735
Molecular FormulaC54H68F6N2O6
Molecular Weight955.13 g/mol
Exact Mass954.50
IUPAC Name[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone
SMILESCCO/C(C)=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CO.CCc1cc(C(C)=O)ccc1CO
InChIInChI=1S/C25H30F3NO2.C18H24F3NO2.C11H14O2/c1-3-19-14-21(10-11-22(19)15-30)17(2)29-31-16-18-9-12-23(20-7-5-4-6-8-20)24(13-18)25(26,27)28;1-3-23-13(2)22-24-12-14-9-10-16(15-7-5-4-6-8-15)17(11-14)18(19,20)21;1-3-9-6-10(8(2)13)4-5-11(9)7-12/h9-14,20,30H,3-8,15-16H2,1-2H3;9-11,15H,3-8,12H2,1-2H3;4-6,12H,3,7H2,1-2H3/b29-17+;22-13-;
InChIKeyOFRQSRAVNHKUGK-RTFAFRDQSA-N
XLogP14.33
TPSA109.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.13
LogP ≤ 514.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone 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

(4-Fluorophenyl)-[2-(hydroxymethyl)-4-(trityloxyiminomethyl)phenyl]methanone
CID 85327020
[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,5-bis(trifluoromethyl)benzoate;[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-(trifluoromethyl)benzoate
CID 87607101
(4-fluorophenyl)-[2-(hydroxymethyl)-4-[(Z)-trityloxyiminomethyl]phenyl]methanone
CID 88010384
(4-Fluorophenyl)-[4-(hydroxyiminomethyl)-2-(hydroxymethyl)-3-tritylphenyl]methanone
CID 88010385
10-(2-Ethoxyethylimino)-6-[3-(hydroxymethyl)phenyl]-3-(trifluoromethyl)phenanthren-9-one
CID 117980126
4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzoic acid
CID 149799542
[4-Cyclohexyl-3-(trifluoromethyl)phenyl]methanol;4-ethanimidoyl-2-ethylbenzaldehyde
CID 162364597
4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylbenzaldehyde;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol
CID 172923133
[4-[N-[[4-cyclohexyl-3-(trifluoromethyl)phenoxy]methyl]-C-methylcarbonimidoyl]-2-(1,1,2,2,2-pentadeuterioethyl)phenyl]-dideuteriomethanol;1-[4-[dideuterio(hydroxy)methyl]-3-(1,1,2,2,2-pentadeuterioethyl)phenyl]ethanone;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate
CID 172923414
[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-(trideuteriomethyl)carbonimidoyl]-2-ethylphenyl]methanol;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;2,2,2-trideuterio-1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone
CID 172927734
4-(bromomethyl)-1-cyclohexyl-2-(trifluoromethyl)benzene;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]propan-2-imine;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone
CID 172954853
sodium;[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;O-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methyl]hydroxylamine;1,1-diiodoethane;ethane;ethyl (1E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone;iodoethane;methanol;hypochlorite;hydroiodide
CID 172963261

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone?
The IUPAC name of [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone (CID 172927735) is [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone.
What is the SMILES notation for [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone?
The canonical SMILES for [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone is CCO/C(C)=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1.CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CO.CCc1cc(C(C)=O)ccc1CO.
What is the InChIKey of [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone?
The InChIKey is OFRQSRAVNHKUGK-RTFAFRDQSA-N. The full InChI is InChI=1S/C25H30F3NO2.C18H24F3NO2.C11H14O2/c1-3-19-14-21(10-11-22(19)15-30)17(2)29-31-16-18-9-12-23(20-7-5-4-6-8-20)24(13-18)25(26,27)28;1-3-23-13(2)22-24-12-14-9-10-16(15-7-5-4-6-8-15)17(11-14)18(19,20)21;1-3-9-6-10(8(2)13)4-5-11(9)7-12/h9-14,20,30H,3-8,15-16H2,1-2H3;9-11,15H,3-8,12H2,1-2H3;4-6,12H,3,7H2,1-2H3/b29-17+;22-13-;.
What are the key properties of [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone?
[4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone has a molecular weight of 955.13 g/mol, XLogP of 14.33, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-C-methylcarbonimidoyl]-2-ethylphenyl]methanol;ethyl (1Z)-N-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]ethanimidate;1-[3-ethyl-4-(hydroxymethyl)phenyl]ethanone is sourced from PubChem (CID 172927735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).