tert-butyl-[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropoxy)phenyl]-2-methylphenyl]propyl]carbamic acid

C40H47Cl2NO6 — CID 67448564

About tert-butyl-[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropoxy)phenyl]-2-methylphenyl]propyl]carbamic acid

tert-butyl-[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropoxy)phenyl]-2-methylphenyl]propyl]carbamic acid (PubChem CID 67448564) has the molecular formula C40H47Cl2NO6 and a molecular weight of 708.72 g/mol. Its IUPAC name is tert-butyl-[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropoxy)phenyl]-2-methylphenyl]propyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropoxy)phenyl]-2-methylphenyl]propyl]carbamic acid
• PubChem CID: 67448564
• Molecular Formula: C40H47Cl2NO6
• Molecular Weight: 708.72 g/mol
• Exact Mass: 707.28
• IUPAC Name: tert-butyl-[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropoxy)phenyl]-2-methylphenyl]propyl]carbamic acid
• SMILES: COCCCOc1ccccc1-c1ccc(C(Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)CN(C(=O)O)C(C)(C)C)c(C)c1
• InChI: InChI=1S/C40H47Cl2NO6/c1-27-22-35(41)38(36(42)23-27)49-21-20-47-32-15-12-29(13-16-32)25-31(26-43(39(44)45)40(3,4)5)33-17-14-30(24-28(33)2)34-10-7-8-11-37(34)48-19-9-18-46-6/h7-8,10-17,22-24,31H,9,18-21,25-26H2,1-6H3,(H,44,45)
• InChIKey: HEEXNAVPEMBITI-UHFFFAOYSA-N
• XLogP: 10.26
• TPSA: 77.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.72
LogP ≤ 5	10.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropoxy)phenyl]-2-methylphenyl]propyl]carbamic acid?

The IUPAC name of tert-butyl-[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropoxy)phenyl]-2-methylphenyl]propyl]carbamic acid (CID 67448564) is tert-butyl-[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropoxy)phenyl]-2-methylphenyl]propyl]carbamic acid.

What is the SMILES notation for tert-butyl-[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropoxy)phenyl]-2-methylphenyl]propyl]carbamic acid?

The canonical SMILES for tert-butyl-[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropoxy)phenyl]-2-methylphenyl]propyl]carbamic acid is COCCCOc1ccccc1-c1ccc(C(Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)CN(C(=O)O)C(C)(C)C)c(C)c1.

What is the InChIKey of tert-butyl-[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropoxy)phenyl]-2-methylphenyl]propyl]carbamic acid?

The InChIKey is HEEXNAVPEMBITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47Cl2NO6/c1-27-22-35(41)38(36(42)23-27)49-21-20-47-32-15-12-29(13-16-32)25-31(26-43(39(44)45)40(3,4)5)33-17-14-30(24-28(33)2)34-10-7-8-11-37(34)48-19-9-18-46-6/h7-8,10-17,22-24,31H,9,18-21,25-26H2,1-6H3,(H,44,45).

What are the key properties of tert-butyl-[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropoxy)phenyl]-2-methylphenyl]propyl]carbamic acid?

tert-butyl-[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropoxy)phenyl]-2-methylphenyl]propyl]carbamic acid has a molecular weight of 708.72 g/mol, XLogP of 10.26, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropoxy)phenyl]-2-methylphenyl]propyl]carbamic acid is sourced from PubChem (CID 67448564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).