3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C33H40Cl2N2O7 — CID 22231056

About 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22231056) has the molecular formula C33H40Cl2N2O7 and a molecular weight of 647.60 g/mol. Its IUPAC name is 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22231056
• Molecular Formula: C33H40Cl2N2O7
• Molecular Weight: 647.60 g/mol
• Exact Mass: 646.22
• IUPAC Name: 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCOCc2cc(Cl)cc(Cl)c2)C(=O)Nc2cc(C)ccc2OC)cc1)C(=O)O
• InChI: InChI=1S/C33H40Cl2N2O7/c1-4-43-31(32(38)39)20-24-8-10-28(11-9-24)44-16-14-37(33(40)36-29-17-23(2)7-12-30(29)41-3)13-5-6-15-42-22-25-18-26(34)21-27(35)19-25/h7-12,17-19,21,31H,4-6,13-16,20,22H2,1-3H3,(H,36,40)(H,38,39)
• InChIKey: JYEMYBLCMXAFIU-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.60
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[4-[(3,5-dichlorophenyl)methoxy]butyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22231056) is 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCOCc2cc(Cl)cc(Cl)c2)C(=O)Nc2cc(C)ccc2OC)cc1)C(=O)O.

What is the InChIKey of 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is JYEMYBLCMXAFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40Cl2N2O7/c1-4-43-31(32(38)39)20-24-8-10-28(11-9-24)44-16-14-37(33(40)36-29-17-23(2)7-12-30(29)41-3)13-5-6-15-42-22-25-18-26(34)21-27(35)19-25/h7-12,17-19,21,31H,4-6,13-16,20,22H2,1-3H3,(H,36,40)(H,38,39).

What are the key properties of 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 647.60 g/mol, XLogP of 7.25, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-[(2-methoxy-5-methylphenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22231056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).