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

C28H37NO — CID 177218539

IUPAC1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2,6-dimethylphenyl]ethenol;ethane
SMILESC=C(O)c1c(C)cc(CC(C2=CCC(C)C=N2)c2cccc(C)c2C)cc1C.CC
InChIInChI=1S/C26H31NO.C2H6/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;1-2/h7-9,11-13,15-16,24,28H,6,10,14H2,1-5H3;1-2H3
InChIKeyBBERXOPDUHZPRD-UHFFFAOYSA-N
MW403.61 g/mol
LogP7.80
Rot. Bonds5

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

1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2,6-dimethylphenyl]ethenol;ethane (PubChem CID 177218539) has the molecular formula C28H37NO and a molecular weight of 403.61 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;ethane.

Molecular Properties

Compound Name1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2,6-dimethylphenyl]ethenol;ethane
PubChem CID177218539
Molecular FormulaC28H37NO
Molecular Weight403.61 g/mol
Exact Mass403.29
IUPAC Name1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2,6-dimethylphenyl]ethenol;ethane
SMILESC=C(O)c1c(C)cc(CC(C2=CCC(C)C=N2)c2cccc(C)c2C)cc1C.CC
InChIInChI=1S/C26H31NO.C2H6/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;1-2/h7-9,11-13,15-16,24,28H,6,10,14H2,1-5H3;1-2H3
InChIKeyBBERXOPDUHZPRD-UHFFFAOYSA-N
XLogP7.80
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.61
LogP ≤ 57.80
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;ethane?
The IUPAC name of 1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2,6-dimethylphenyl]ethenol;ethane (CID 177218539) is 1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2,6-dimethylphenyl]ethenol;ethane.
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;ethane?
The canonical SMILES for 1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2,6-dimethylphenyl]ethenol;ethane is C=C(O)c1c(C)cc(CC(C2=CCC(C)C=N2)c2cccc(C)c2C)cc1C.CC.
What is the InChIKey of 1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2,6-dimethylphenyl]ethenol;ethane?
The InChIKey is BBERXOPDUHZPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO.C2H6/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;1-2/h7-9,11-13,15-16,24,28H,6,10,14H2,1-5H3;1-2H3.
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;ethane?
1-[4-[2-(2,3-dimethylphenyl)-2-(3-methyl-3,4-dihydropyridin-6-yl)ethyl]-2,6-dimethylphenyl]ethenol;ethane has a molecular weight of 403.61 g/mol, XLogP of 7.80, 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;ethane is sourced from PubChem (CID 177218539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).