3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C31H33Cl2F2NO7 — CID 22232288

About 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232288) has the molecular formula C31H33Cl2F2NO7 and a molecular weight of 640.51 g/mol. Its IUPAC name is 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22232288
• Molecular Formula: C31H33Cl2F2NO7
• Molecular Weight: 640.51 g/mol
• Exact Mass: 639.16
• IUPAC Name: 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCCCOCc2cc(Cl)cc(Cl)c2)C(=O)Oc2ccc(F)cc2F)cc1)C(=O)O
• InChI: InChI=1S/C31H33Cl2F2NO7/c1-2-41-29(30(37)38)17-21-5-8-26(9-6-21)42-14-12-36(31(39)43-28-10-7-25(34)19-27(28)35)11-3-4-13-40-20-22-15-23(32)18-24(33)16-22/h5-10,15-16,18-19,29H,2-4,11-14,17,20H2,1H3,(H,37,38)
• InChIKey: VIMLTPCWWHVWIG-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.51
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	1
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-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232288) is 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCCOCc2cc(Cl)cc(Cl)c2)C(=O)Oc2ccc(F)cc2F)cc1)C(=O)O.

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

The InChIKey is VIMLTPCWWHVWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2F2NO7/c1-2-41-29(30(37)38)17-21-5-8-26(9-6-21)42-14-12-36(31(39)43-28-10-7-25(34)19-27(28)35)11-3-4-13-40-20-22-15-23(32)18-24(33)16-22/h5-10,15-16,18-19,29H,2-4,11-14,17,20H2,1H3,(H,37,38).

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

3-[4-[2-[4-[(3,5-dichlorophenyl)methoxy]butyl-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 640.51 g/mol, XLogP of 7.18, 17 rotatable bonds, 1 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-(2,4-difluorophenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).