ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline

C36H41NO4 — CID 145107004

About ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline

ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (PubChem CID 145107004) has the molecular formula C36H41NO4 and a molecular weight of 551.73 g/mol. Its IUPAC name is ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

• Compound Name: ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
• PubChem CID: 145107004
• Molecular Formula: C36H41NO4
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.30
• IUPAC Name: ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
• SMILES: CC.COc1cc(C)c(/C=C/C2NCCc3cc(OCc4ccccc4)c(OC)cc32)cc1OCc1ccccc1
• InChI: InChI=1S/C34H35NO4.C2H6/c1-24-18-31(36-2)33(38-22-25-10-6-4-7-11-25)19-27(24)14-15-30-29-21-32(37-3)34(20-28(29)16-17-35-30)39-23-26-12-8-5-9-13-26;1-2/h4-15,18-21,30,35H,16-17,22-23H2,1-3H3;1-2H3/b15-14+
• InChIKey: SACQBHCWRRUUDF-WPDLWGESSA-N
• XLogP: 8.10
• TPSA: 48.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?

The IUPAC name of ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline (CID 145107004) is ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline.

What is the SMILES notation for ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?

The canonical SMILES for ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is CC.COc1cc(C)c(/C=C/C2NCCc3cc(OCc4ccccc4)c(OC)cc32)cc1OCc1ccccc1.

What is the InChIKey of ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?

The InChIKey is SACQBHCWRRUUDF-WPDLWGESSA-N. The full InChI is InChI=1S/C34H35NO4.C2H6/c1-24-18-31(36-2)33(38-22-25-10-6-4-7-11-25)19-27(24)14-15-30-29-21-32(37-3)34(20-28(29)16-17-35-30)39-23-26-12-8-5-9-13-26;1-2/h4-15,18-21,30,35H,16-17,22-23H2,1-3H3;1-2H3/b15-14+;.

What are the key properties of ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline?

ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 551.73 g/mol, XLogP of 8.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 145107004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).