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

C42H53NO6 — CID 145106950

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

ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline;2-methylprop-2-enoic acid (PubChem CID 145106950) has the molecular formula C42H53NO6 and a molecular weight of 667.89 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;2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline;2-methylprop-2-enoic acid
• PubChem CID: 145106950
• Molecular Formula: C42H53NO6
• Molecular Weight: 667.89 g/mol
• Exact Mass: 667.39
• IUPAC Name: ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline;2-methylprop-2-enoic acid
• SMILES: C=C(C)C(=O)O.CC.CC.COc1cc(C)c(/C=C/C2NCCc3cc(OCc4ccccc4)c(OC)cc32)cc1OCc1ccccc1
• InChI: InChI=1S/C34H35NO4.C4H6O2.2C2H6/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;1-3(2)4(5)6;2*1-2/h4-15,18-21,30,35H,16-17,22-23H2,1-3H3;1H2,2H3,(H,5,6);2*1-2H3/b15-14+
• InChIKey: SLHFZPZRRIVHKP-RBIFHYOVSA-N
• XLogP: 9.77
• TPSA: 86.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.89
LogP ≤ 5	9.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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;2-methylprop-2-enoic acid?

The IUPAC name of ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline;2-methylprop-2-enoic acid (CID 145106950) is ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline;2-methylprop-2-enoic acid.

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;2-methylprop-2-enoic acid?

The canonical SMILES for ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CC.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;2-methylprop-2-enoic acid?

The InChIKey is SLHFZPZRRIVHKP-RBIFHYOVSA-N. The full InChI is InChI=1S/C34H35NO4.C4H6O2.2C2H6/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;1-3(2)4(5)6;2*1-2/h4-15,18-21,30,35H,16-17,22-23H2,1-3H3;1H2,2H3,(H,5,6);2*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;2-methylprop-2-enoic acid?

ethane;7-methoxy-1-[(E)-2-(4-methoxy-2-methyl-5-phenylmethoxyphenyl)ethenyl]-6-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline;2-methylprop-2-enoic acid has a molecular weight of 667.89 g/mol, XLogP of 9.77, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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;2-methylprop-2-enoic acid is sourced from PubChem (CID 145106950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).