4-[2-(4-cyclohexyloxy-3-methoxyphenyl)-2-phenylethyl]pyridine;2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol

C48H60N2O3 — CID 159673916

About 4-[2-(4-cyclohexyloxy-3-methoxyphenyl)-2-phenylethyl]pyridine;2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol

4-[2-(4-cyclohexyloxy-3-methoxyphenyl)-2-phenylethyl]pyridine;2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol (PubChem CID 159673916) has the molecular formula C48H60N2O3 and a molecular weight of 713.02 g/mol. Its IUPAC name is 4-[2-(4-cyclohexyloxy-3-methoxyphenyl)-2-phenylethyl]pyridine;2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol.

Molecular Properties

• Compound Name: 4-[2-(4-cyclohexyloxy-3-methoxyphenyl)-2-phenylethyl]pyridine;2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
• PubChem CID: 159673916
• Molecular Formula: C48H60N2O3
• Molecular Weight: 713.02 g/mol
• Exact Mass: 712.46
• IUPAC Name: 4-[2-(4-cyclohexyloxy-3-methoxyphenyl)-2-phenylethyl]pyridine;2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
• SMILES: COc1cc(C(Cc2ccncc2)c2ccccc2)ccc1OC1CCCCC1.Cc1ccc(O)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1
• InChI: InChI=1S/C26H29NO2.C22H31NO/c1-28-26-19-22(12-13-25(26)29-23-10-6-3-7-11-23)24(21-8-4-2-5-9-21)18-20-14-16-27-17-15-20;1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h2,4-5,8-9,12-17,19,23-24H,3,6-7,10-11,18H2,1H3;6-12,15-17,20,24H,13-14H2,1-5H3
• InChIKey: MUIUOJHUOVBNNF-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 54.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.02
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-cyclohexyloxy-3-methoxyphenyl)-2-phenylethyl]pyridine;2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol?

The IUPAC name of 4-[2-(4-cyclohexyloxy-3-methoxyphenyl)-2-phenylethyl]pyridine;2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol (CID 159673916) is 4-[2-(4-cyclohexyloxy-3-methoxyphenyl)-2-phenylethyl]pyridine;2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol.

What is the SMILES notation for 4-[2-(4-cyclohexyloxy-3-methoxyphenyl)-2-phenylethyl]pyridine;2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol?

The canonical SMILES for 4-[2-(4-cyclohexyloxy-3-methoxyphenyl)-2-phenylethyl]pyridine;2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol is COc1cc(C(Cc2ccncc2)c2ccccc2)ccc1OC1CCCCC1.Cc1ccc(O)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1.

What is the InChIKey of 4-[2-(4-cyclohexyloxy-3-methoxyphenyl)-2-phenylethyl]pyridine;2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol?

The InChIKey is MUIUOJHUOVBNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO2.C22H31NO/c1-28-26-19-22(12-13-25(26)29-23-10-6-3-7-11-23)24(21-8-4-2-5-9-21)18-20-14-16-27-17-15-20;1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h2,4-5,8-9,12-17,19,23-24H,3,6-7,10-11,18H2,1H3;6-12,15-17,20,24H,13-14H2,1-5H3.

What are the key properties of 4-[2-(4-cyclohexyloxy-3-methoxyphenyl)-2-phenylethyl]pyridine;2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol?

4-[2-(4-cyclohexyloxy-3-methoxyphenyl)-2-phenylethyl]pyridine;2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol has a molecular weight of 713.02 g/mol, XLogP of 11.52, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-cyclohexyloxy-3-methoxyphenyl)-2-phenylethyl]pyridine;2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol is sourced from PubChem (CID 159673916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).