3-[4-[2-[cyclohexylcarbamoyl-[2-[(3,5-dichlorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C29H38Cl2N2O6 — CID 22234011

About 3-[4-[2-[cyclohexylcarbamoyl-[2-[(3,5-dichlorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[cyclohexylcarbamoyl-[2-[(3,5-dichlorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22234011) has the molecular formula C29H38Cl2N2O6 and a molecular weight of 581.54 g/mol. Its IUPAC name is 3-[4-[2-[cyclohexylcarbamoyl-[2-[(3,5-dichlorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[cyclohexylcarbamoyl-[2-[(3,5-dichlorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22234011
• Molecular Formula: C29H38Cl2N2O6
• Molecular Weight: 581.54 g/mol
• Exact Mass: 580.21
• IUPAC Name: 3-[4-[2-[cyclohexylcarbamoyl-[2-[(3,5-dichlorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OCCN(CCOCc2cc(Cl)cc(Cl)c2)C(=O)NC2CCCCC2)cc1)C(=O)O
• InChI: InChI=1S/C29H38Cl2N2O6/c1-2-38-27(28(34)35)18-21-8-10-26(11-9-21)39-15-13-33(29(36)32-25-6-4-3-5-7-25)12-14-37-20-22-16-23(30)19-24(31)17-22/h8-11,16-17,19,25,27H,2-7,12-15,18,20H2,1H3,(H,32,36)(H,34,35)
• InChIKey: YXORKEBYPNTOTN-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 97.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.54
LogP ≤ 5	5.97
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-[cyclohexylcarbamoyl-[2-[(3,5-dichlorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[cyclohexylcarbamoyl-[2-[(3,5-dichlorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22234011) is 3-[4-[2-[cyclohexylcarbamoyl-[2-[(3,5-dichlorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[2-[cyclohexylcarbamoyl-[2-[(3,5-dichlorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCOCc2cc(Cl)cc(Cl)c2)C(=O)NC2CCCCC2)cc1)C(=O)O.

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

The InChIKey is YXORKEBYPNTOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Cl2N2O6/c1-2-38-27(28(34)35)18-21-8-10-26(11-9-21)39-15-13-33(29(36)32-25-6-4-3-5-7-25)12-14-37-20-22-16-23(30)19-24(31)17-22/h8-11,16-17,19,25,27H,2-7,12-15,18,20H2,1H3,(H,32,36)(H,34,35).

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

3-[4-[2-[cyclohexylcarbamoyl-[2-[(3,5-dichlorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 581.54 g/mol, XLogP of 5.97, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[cyclohexylcarbamoyl-[2-[(3,5-dichlorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22234011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).