[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-3-pyridinyl]-2-methylphenyl]propyl]carbamic acid

C35H38Cl2N2O5 — CID 68728883

About [3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-3-pyridinyl]-2-methylphenyl]propyl]carbamic acid

[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-3-pyridinyl]-2-methylphenyl]propyl]carbamic acid (PubChem CID 68728883) has the molecular formula C35H38Cl2N2O5 and a molecular weight of 637.60 g/mol. Its IUPAC name is [3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-3-pyridinyl]-2-methylphenyl]propyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-3-pyridinyl]-2-methylphenyl]propyl]carbamic acid
• PubChem CID: 68728883
• Molecular Formula: C35H38Cl2N2O5
• Molecular Weight: 637.60 g/mol
• Exact Mass: 636.22
• IUPAC Name: [3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-3-pyridinyl]-2-methylphenyl]propyl]carbamic acid
• SMILES: COCCCc1ncccc1-c1ccc(C(CNC(=O)O)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1
• InChI: InChI=1S/C35H38Cl2N2O5/c1-23-18-31(36)34(32(37)19-23)44-17-16-43-28-11-8-25(9-12-28)21-27(22-39-35(40)41)29-13-10-26(20-24(29)2)30-6-4-14-38-33(30)7-5-15-42-3/h4,6,8-14,18-20,27,39H,5,7,15-17,21-22H2,1-3H3,(H,40,41)
• InChIKey: GQLPQYNCBHGKMJ-UHFFFAOYSA-N
• XLogP: 8.30
• TPSA: 89.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.60
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	2
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 [3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-3-pyridinyl]-2-methylphenyl]propyl]carbamic acid?

The IUPAC name of [3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-3-pyridinyl]-2-methylphenyl]propyl]carbamic acid (CID 68728883) is [3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-3-pyridinyl]-2-methylphenyl]propyl]carbamic acid.

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

The canonical SMILES for [3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-3-pyridinyl]-2-methylphenyl]propyl]carbamic acid is COCCCc1ncccc1-c1ccc(C(CNC(=O)O)Cc2ccc(OCCOc3c(Cl)cc(C)cc3Cl)cc2)c(C)c1.

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

The InChIKey is GQLPQYNCBHGKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38Cl2N2O5/c1-23-18-31(36)34(32(37)19-23)44-17-16-43-28-11-8-25(9-12-28)21-27(22-39-35(40)41)29-13-10-26(20-24(29)2)30-6-4-14-38-33(30)7-5-15-42-3/h4,6,8-14,18-20,27,39H,5,7,15-17,21-22H2,1-3H3,(H,40,41).

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

[3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-3-pyridinyl]-2-methylphenyl]propyl]carbamic acid has a molecular weight of 637.60 g/mol, XLogP of 8.30, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[2-(2,6-dichloro-4-methylphenoxy)ethoxy]phenyl]-2-[4-[2-(3-methoxypropyl)-3-pyridinyl]-2-methylphenyl]propyl]carbamic acid is sourced from PubChem (CID 68728883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).