(3E)-6-[(2S,6R)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine;methanol;methoxyethane

C35H55NO3 — CID 143633565

IUPAC(3E)-6-[(2S,6R)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine;methanol;methoxyethane
SMILESC/C(=C\C=C1\C(C2CCCC[C@@H]2C)=NC(C2C[C@@H](C)O[C@@H](C)C2)=CC1C)c1ccc(C)cc1.CCOC.CO
InChIInChI=1S/C31H43NO.C3H8O.CH4O/c1-20-11-14-26(15-12-20)21(2)13-16-29-23(4)17-30(27-18-24(5)33-25(6)19-27)32-31(29)28-10-8-7-9-22(28)3;1-3-4-2;1-2/h11-17,22-25,27-28H,7-10,18-19H2,1-6H3;3H2,1-2H3;2H,1H3/b21-13+,29-16+;;/t22-,23?,24-,25+,27?,28?;;/m0../s1
InChIKeyHXFYCVDRLCISNH-WSAQLSKKSA-N
MW537.83 g/mol
LogP8.59
Rot. Bonds5

About (3E)-6-[(2S,6R)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine;methanol;methoxyethane

(3E)-6-[(2S,6R)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine;methanol;methoxyethane (PubChem CID 143633565) has the molecular formula C35H55NO3 and a molecular weight of 537.83 g/mol. Its IUPAC name is (3E)-6-[(2S,6R)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine;methanol;methoxyethane.

Molecular Properties

Compound Name(3E)-6-[(2S,6R)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine;methanol;methoxyethane
PubChem CID143633565
Molecular FormulaC35H55NO3
Molecular Weight537.83 g/mol
Exact Mass537.42
IUPAC Name(3E)-6-[(2S,6R)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine;methanol;methoxyethane
SMILESC/C(=C\C=C1\C(C2CCCC[C@@H]2C)=NC(C2C[C@@H](C)O[C@@H](C)C2)=CC1C)c1ccc(C)cc1.CCOC.CO
InChIInChI=1S/C31H43NO.C3H8O.CH4O/c1-20-11-14-26(15-12-20)21(2)13-16-29-23(4)17-30(27-18-24(5)33-25(6)19-27)32-31(29)28-10-8-7-9-22(28)3;1-3-4-2;1-2/h11-17,22-25,27-28H,7-10,18-19H2,1-6H3;3H2,1-2H3;2H,1H3/b21-13+,29-16+;;/t22-,23?,24-,25+,27?,28?;;/m0../s1
InChIKeyHXFYCVDRLCISNH-WSAQLSKKSA-N
XLogP8.59
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.83
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3E)-6-[(2S,6R)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine;methanol;methoxyethane with MolForge

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Related Compounds

7,10-Bis(4-tert-butylphenyl)-5-ethyl-4-(oxan-2-yl)-2,3,4,5-tetrahydro-1-benzazocine
CID 123855221
(3E)-6-[(2R,6S)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine
CID 143633566

Frequently Asked Questions

What is the IUPAC name of (3E)-6-[(2S,6R)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine;methanol;methoxyethane?
The IUPAC name of (3E)-6-[(2S,6R)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine;methanol;methoxyethane (CID 143633565) is (3E)-6-[(2S,6R)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine;methanol;methoxyethane.
What is the SMILES notation for (3E)-6-[(2S,6R)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine;methanol;methoxyethane?
The canonical SMILES for (3E)-6-[(2S,6R)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine;methanol;methoxyethane is C/C(=C\C=C1\C(C2CCCC[C@@H]2C)=NC(C2C[C@@H](C)O[C@@H](C)C2)=CC1C)c1ccc(C)cc1.CCOC.CO.
What is the InChIKey of (3E)-6-[(2S,6R)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine;methanol;methoxyethane?
The InChIKey is HXFYCVDRLCISNH-WSAQLSKKSA-N. The full InChI is InChI=1S/C31H43NO.C3H8O.CH4O/c1-20-11-14-26(15-12-20)21(2)13-16-29-23(4)17-30(27-18-24(5)33-25(6)19-27)32-31(29)28-10-8-7-9-22(28)3;1-3-4-2;1-2/h11-17,22-25,27-28H,7-10,18-19H2,1-6H3;3H2,1-2H3;2H,1H3/b21-13+,29-16+;;/t22-,23?,24-,25+,27?,28?;;/m0../s1.
What are the key properties of (3E)-6-[(2S,6R)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine;methanol;methoxyethane?
(3E)-6-[(2S,6R)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine;methanol;methoxyethane has a molecular weight of 537.83 g/mol, XLogP of 8.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-[(2S,6R)-2,6-dimethyloxan-4-yl]-4-methyl-2-[(2S)-2-methylcyclohexyl]-3-[(E)-3-(4-methylphenyl)but-2-enylidene]-4H-pyridine;methanol;methoxyethane is sourced from PubChem (CID 143633565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).