1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2-(trifluoromethyl)phenyl]ethenol;ethane

C27H32F3NO — CID 177218721

IUPAC1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2-(trifluoromethyl)phenyl]ethenol;ethane
SMILESC=C(O)c1ccc(CC(C2=CCC(C)C=N2)c2cccc(C)c2C)cc1C(F)(F)F.CC
InChIInChI=1S/C25H26F3NO.C2H6/c1-15-8-11-24(29-14-15)22(20-7-5-6-16(2)17(20)3)12-19-9-10-21(18(4)30)23(13-19)25(26,27)28;1-2/h5-7,9-11,13-15,22,30H,4,8,12H2,1-3H3;1-2H3
InChIKeySEYQLLAPELIPEU-UHFFFAOYSA-N
MW443.55 g/mol
LogP8.20
Rot. Bonds5

About 1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2-(trifluoromethyl)phenyl]ethenol;ethane

1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2-(trifluoromethyl)phenyl]ethenol;ethane (PubChem CID 177218721) has the molecular formula C27H32F3NO and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2-(trifluoromethyl)phenyl]ethenol;ethane.

Molecular Properties

Compound Name1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2-(trifluoromethyl)phenyl]ethenol;ethane
PubChem CID177218721
Molecular FormulaC27H32F3NO
Molecular Weight443.55 g/mol
Exact Mass443.24
IUPAC Name1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2-(trifluoromethyl)phenyl]ethenol;ethane
SMILESC=C(O)c1ccc(CC(C2=CCC(C)C=N2)c2cccc(C)c2C)cc1C(F)(F)F.CC
InChIInChI=1S/C25H26F3NO.C2H6/c1-15-8-11-24(29-14-15)22(20-7-5-6-16(2)17(20)3)12-19-9-10-21(18(4)30)23(13-19)25(26,27)28;1-2/h5-7,9-11,13-15,22,30H,4,8,12H2,1-3H3;1-2H3
InChIKeySEYQLLAPELIPEU-UHFFFAOYSA-N
XLogP8.20
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[[4-Cyclohexyl-3-(trifluoromethyl)phenyl]methoxyimino]ethyl]-2-ethylphenyl]methanol
CID 87710760
ethane;1-ethyl-4-fluorobenzene;prop-1-ene;(Z)-1,1,1-trifluoro-3-(4-methylpentylideneamino)-2-(4-methylphenyl)pent-3-en-2-ol
CID 143372420
1-[3,5-Bis(trifluoromethyl)phenyl]-2-[[2-(2-ethyl-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol
CID 144670134
(3,4-Dimethylphenyl)-[4-methylidene-6-(trifluoromethyl)quinolin-3-ylidene]methanol
CID 163887004
(1E,5E)-2,10,12-trimethyl-6-[(3E)-5-methyl-4-(trifluoromethyl)hexa-1,3-dien-2-yl]-7,8-dihydro-3-benzazecin-1-ol
CID 166864768
6-[[6-[(Z)-3-fluoroprop-2-enyl]-5-hydroxycyclohexa-2,4-dien-1-yl]methylideneamino]-3-methyl-7H-benzo[7]annulen-5-ol
CID 174006335
(Z)-1,1,1-trifluoro-3-(4-methylpentylideneamino)-2-(4-methylphenyl)pent-3-en-2-ol
CID 143372421
1-(4,4a-dihydroisoquinolin-1-yl)-2,2,2-trifluoro-1-(3-phenyl-4,5-dihydro-3H-2-benzazepin-8-yl)ethanol
CID 162582595
1-[4-[2-(2,3-Dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2-(trifluoromethyl)phenyl]ethenol
CID 177218722
bis(4-fluorophenyl)methanol;N-[(Z)-1-cyclohexylbut-1-enyl]ethanimine;ethane
CID 142006547
N-[(Z)-5-cyclooctylpent-2-en-3-yl]-1-(4-methylphenyl)ethanimine;1-(2-ethyl-6-methylphenyl)ethenol
CID 142217123
ethane;17-methyl-8-methylidene-2-[(E)-1-(2-methylpropylideneamino)prop-1-en-2-yl]-6-[(Z)-prop-1-enyl]tetracyclo[14.3.1.13,7.19,13]docosa-1(20),3(22),4,6,9,11,13(21),16,18-nonaen-2-ol
CID 168915013

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2-(trifluoromethyl)phenyl]ethenol;ethane?
The IUPAC name of 1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2-(trifluoromethyl)phenyl]ethenol;ethane (CID 177218721) is 1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2-(trifluoromethyl)phenyl]ethenol;ethane.
What is the SMILES notation for 1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2-(trifluoromethyl)phenyl]ethenol;ethane?
The canonical SMILES for 1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2-(trifluoromethyl)phenyl]ethenol;ethane is C=C(O)c1ccc(CC(C2=CCC(C)C=N2)c2cccc(C)c2C)cc1C(F)(F)F.CC.
What is the InChIKey of 1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2-(trifluoromethyl)phenyl]ethenol;ethane?
The InChIKey is SEYQLLAPELIPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO.C2H6/c1-15-8-11-24(29-14-15)22(20-7-5-6-16(2)17(20)3)12-19-9-10-21(18(4)30)23(13-19)25(26,27)28;1-2/h5-7,9-11,13-15,22,30H,4,8,12H2,1-3H3;1-2H3.
What are the key properties of 1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2-(trifluoromethyl)phenyl]ethenol;ethane?
1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2-(trifluoromethyl)phenyl]ethenol;ethane has a molecular weight of 443.55 g/mol, XLogP of 8.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2-(trifluoromethyl)phenyl]ethenol;ethane is sourced from PubChem (CID 177218721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).