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

C26H31NO — CID 177218540

IUPAC1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2,6-dimethylphenyl]ethenol
SMILESC=C(O)c1c(C)cc(CC(C2=CCC(C)C=N2)c2cccc(C)c2C)cc1C
InChIInChI=1S/C26H31NO/c1-16-10-11-25(27-15-16)24(23-9-7-8-17(2)20(23)5)14-22-12-18(3)26(21(6)28)19(4)13-22/h7-9,11-13,15-16,24,28H,6,10,14H2,1-5H3
InChIKeyYYVNWBYREGBCQF-UHFFFAOYSA-N
MW373.54 g/mol
LogP6.77
Rot. Bonds5

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

1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2,6-dimethylphenyl]ethenol (PubChem CID 177218540) has the molecular formula C26H31NO and a molecular weight of 373.54 g/mol. Its IUPAC name is 1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2,6-dimethylphenyl]ethenol.

Molecular Properties

Compound Name1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2,6-dimethylphenyl]ethenol
PubChem CID177218540
Molecular FormulaC26H31NO
Molecular Weight373.54 g/mol
Exact Mass373.24
IUPAC Name1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2,6-dimethylphenyl]ethenol
SMILESC=C(O)c1c(C)cc(CC(C2=CCC(C)C=N2)c2cccc(C)c2C)cc1C
InChIInChI=1S/C26H31NO/c1-16-10-11-25(27-15-16)24(23-9-7-8-17(2)20(23)5)14-22-12-18(3)26(21(6)28)19(4)13-22/h7-9,11-13,15-16,24,28H,6,10,14H2,1-5H3
InChIKeyYYVNWBYREGBCQF-UHFFFAOYSA-N
XLogP6.77
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 56.77
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2,6-dimethylphenyl]ethenol?
The IUPAC name of 1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2,6-dimethylphenyl]ethenol (CID 177218540) is 1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2,6-dimethylphenyl]ethenol.
What is the SMILES notation for 1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2,6-dimethylphenyl]ethenol?
The canonical SMILES for 1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2,6-dimethylphenyl]ethenol is C=C(O)c1c(C)cc(CC(C2=CCC(C)C=N2)c2cccc(C)c2C)cc1C.
What is the InChIKey of 1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2,6-dimethylphenyl]ethenol?
The InChIKey is YYVNWBYREGBCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO/c1-16-10-11-25(27-15-16)24(23-9-7-8-17(2)20(23)5)14-22-12-18(3)26(21(6)28)19(4)13-22/h7-9,11-13,15-16,24,28H,6,10,14H2,1-5H3.
What are the key properties of 1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2,6-dimethylphenyl]ethenol?
1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2,6-dimethylphenyl]ethenol has a molecular weight of 373.54 g/mol, XLogP of 6.77, 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]-2,6-dimethylphenyl]ethenol is sourced from PubChem (CID 177218540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).