[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C44H42Cl2N2O7 — CID 91552764

About [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 91552764) has the molecular formula C44H42Cl2N2O7 and a molecular weight of 781.73 g/mol. Its IUPAC name is [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 91552764
• Molecular Formula: C44H42Cl2N2O7
• Molecular Weight: 781.73 g/mol
• Exact Mass: 780.24
• IUPAC Name: [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)(C)OC(=O)C(CNC(=O)OC(=O)N1CCc2ccc(OCc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)cc2C1)c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C44H42Cl2N2O7/c1-44(2,3)55-41(49)38(34-14-12-32(13-15-34)31-7-5-4-6-8-31)25-47-42(50)54-43(51)48-22-21-33-16-19-37(24-35(33)26-48)53-27-29-9-17-36(18-10-29)52-28-30-11-20-39(45)40(46)23-30/h4-20,23-24,38H,21-22,25-28H2,1-3H3,(H,47,50)
• InChIKey: RFMJZUQTEGFQRJ-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.73
LogP ≤ 5	10.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 91552764) is [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)C(CNC(=O)OC(=O)N1CCc2ccc(OCc3ccc(OCc4ccc(Cl)c(Cl)c4)cc3)cc2C1)c1ccc(-c2ccccc2)cc1.

What is the InChIKey of [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is RFMJZUQTEGFQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42Cl2N2O7/c1-44(2,3)55-41(49)38(34-14-12-32(13-15-34)31-7-5-4-6-8-31)25-47-42(50)54-43(51)48-22-21-33-16-19-37(24-35(33)26-48)53-27-29-9-17-36(18-10-29)52-28-30-11-20-39(45)40(46)23-30/h4-20,23-24,38H,21-22,25-28H2,1-3H3,(H,47,50).

What are the key properties of [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

[3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 781.73 g/mol, XLogP of 10.15, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(4-phenylphenyl)propyl]carbamoyl 7-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 91552764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).