tert-butyl 1-[(3-iodo-4-methylphenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C36H38INO4 — CID 21064790

About tert-butyl 1-[(3-iodo-4-methylphenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 1-[(3-iodo-4-methylphenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 21064790) has the molecular formula C36H38INO4 and a molecular weight of 675.61 g/mol. Its IUPAC name is tert-butyl 1-[(3-iodo-4-methylphenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[(3-iodo-4-methylphenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 21064790
• Molecular Formula: C36H38INO4
• Molecular Weight: 675.61 g/mol
• Exact Mass: 675.18
• IUPAC Name: tert-butyl 1-[(3-iodo-4-methylphenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: Cc1ccc(CC2c3cc(OCc4ccccc4)c(OCc4ccccc4)cc3CCN2C(=O)OC(C)(C)C)cc1I
• InChI: InChI=1S/C36H38INO4/c1-25-15-16-28(19-31(25)37)20-32-30-22-34(41-24-27-13-9-6-10-14-27)33(40-23-26-11-7-5-8-12-26)21-29(30)17-18-38(32)35(39)42-36(2,3)4/h5-16,19,21-22,32H,17-18,20,23-24H2,1-4H3
• InChIKey: ZSPDZVUQFXIMQI-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.61
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(3-iodo-4-methylphenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 1-[(3-iodo-4-methylphenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 21064790) is tert-butyl 1-[(3-iodo-4-methylphenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 1-[(3-iodo-4-methylphenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 1-[(3-iodo-4-methylphenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1ccc(CC2c3cc(OCc4ccccc4)c(OCc4ccccc4)cc3CCN2C(=O)OC(C)(C)C)cc1I.

What is the InChIKey of tert-butyl 1-[(3-iodo-4-methylphenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is ZSPDZVUQFXIMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38INO4/c1-25-15-16-28(19-31(25)37)20-32-30-22-34(41-24-27-13-9-6-10-14-27)33(40-23-26-11-7-5-8-12-26)21-29(30)17-18-38(32)35(39)42-36(2,3)4/h5-16,19,21-22,32H,17-18,20,23-24H2,1-4H3.

What are the key properties of tert-butyl 1-[(3-iodo-4-methylphenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 1-[(3-iodo-4-methylphenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 675.61 g/mol, XLogP of 8.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[(3-iodo-4-methylphenyl)methyl]-6,7-bis(phenylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 21064790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).