3-[4-[2-[(2,4-dichlorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C27H36Cl2N2O5 — CID 22233912

About 3-[4-[2-[(2,4-dichlorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[(2,4-dichlorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22233912) has the molecular formula C27H36Cl2N2O5 and a molecular weight of 539.50 g/mol. Its IUPAC name is 3-[4-[2-[(2,4-dichlorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-[(2,4-dichlorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 22233912
• Molecular Formula: C27H36Cl2N2O5
• Molecular Weight: 539.50 g/mol
• Exact Mass: 538.20
• IUPAC Name: 3-[4-[2-[(2,4-dichlorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H36Cl2N2O5/c1-3-5-6-7-8-15-31(27(34)30-24-14-11-21(28)19-23(24)29)16-17-36-22-12-9-20(10-13-22)18-25(26(32)33)35-4-2/h9-14,19,25H,3-8,15-18H2,1-2H3,(H,30,34)(H,32,33)
• InChIKey: NSCQTAVCMOFSSC-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.50
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(2,4-dichlorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[2-[(2,4-dichlorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22233912) is 3-[4-[2-[(2,4-dichlorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[2-[(2,4-dichlorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[2-[(2,4-dichlorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccc(Cl)cc1Cl.

What is the InChIKey of 3-[4-[2-[(2,4-dichlorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is NSCQTAVCMOFSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36Cl2N2O5/c1-3-5-6-7-8-15-31(27(34)30-24-14-11-21(28)19-23(24)29)16-17-36-22-12-9-20(10-13-22)18-25(26(32)33)35-4-2/h9-14,19,25H,3-8,15-18H2,1-2H3,(H,30,34)(H,32,33).

What are the key properties of 3-[4-[2-[(2,4-dichlorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[2-[(2,4-dichlorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 539.50 g/mol, XLogP of 6.91, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[(2,4-dichlorophenyl)carbamoyl-heptylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22233912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).