3-[4-[2-[3-(3,5-dichlorophenyl)propyl-ethoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C25H31Cl2NO6 — CID 22232921

IUPAC3-[4-[2-[3-(3,5-dichlorophenyl)propyl-ethoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(=O)N(CCCc1cc(Cl)cc(Cl)c1)CCOc1ccc(CC(OCC)C(=O)O)cc1
InChIInChI=1S/C25H31Cl2NO6/c1-3-32-23(24(29)30)16-18-7-9-22(10-8-18)34-13-12-28(25(31)33-4-2)11-5-6-19-14-20(26)17-21(27)15-19/h7-10,14-15,17,23H,3-6,11-13,16H2,1-2H3,(H,29,30)
InChIKeyFYIBNRDYURMNCP-UHFFFAOYSA-N
MW512.43 g/mol
LogP5.50
Rot. Bonds14

About 3-[4-[2-[3-(3,5-dichlorophenyl)propyl-ethoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[3-(3,5-dichlorophenyl)propyl-ethoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232921) has the molecular formula C25H31Cl2NO6 and a molecular weight of 512.43 g/mol. Its IUPAC name is 3-[4-[2-[3-(3,5-dichlorophenyl)propyl-ethoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[3-(3,5-dichlorophenyl)propyl-ethoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22232921
Molecular FormulaC25H31Cl2NO6
Molecular Weight512.43 g/mol
Exact Mass511.15
IUPAC Name3-[4-[2-[3-(3,5-dichlorophenyl)propyl-ethoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(=O)N(CCCc1cc(Cl)cc(Cl)c1)CCOc1ccc(CC(OCC)C(=O)O)cc1
InChIInChI=1S/C25H31Cl2NO6/c1-3-32-23(24(29)30)16-18-7-9-22(10-8-18)34-13-12-28(25(31)33-4-2)11-5-6-19-14-20(26)17-21(27)15-19/h7-10,14-15,17,23H,3-6,11-13,16H2,1-2H3,(H,29,30)
InChIKeyFYIBNRDYURMNCP-UHFFFAOYSA-N
XLogP5.50
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.43
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-[2-[3-(3,5-dichlorophenyl)propyl-ethoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid with MolForge

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Related Compounds

3-[4-[2-[3-(3,5-dichlorophenyl)propyl-(4-propan-2-ylphenoxy)carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230589
2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid
CID 22231377
2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22230787
2-ethoxy-3-[4-[2-[ethoxycarbonyl(octyl)amino]ethoxy]phenyl]propanoic acid
CID 22233587
3-[4-[2-[4-(3,5-dichlorophenoxy)butyl-methoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232922
3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-(2,2-dimethylpropoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229829
2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232309
2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22230307
3-[4-[2-[cyclopentyloxycarbonyl-[3-[(3,5-dichlorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231663
2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22231068
3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-(ethylcarbamoyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22234582
3-[4-[2-[3-(3,5-dichlorophenoxy)propyl-[4-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232558

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-(3,5-dichlorophenyl)propyl-ethoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[3-(3,5-dichlorophenyl)propyl-ethoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232921) is 3-[4-[2-[3-(3,5-dichlorophenyl)propyl-ethoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[3-(3,5-dichlorophenyl)propyl-ethoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[3-(3,5-dichlorophenyl)propyl-ethoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(=O)N(CCCc1cc(Cl)cc(Cl)c1)CCOc1ccc(CC(OCC)C(=O)O)cc1.
What is the InChIKey of 3-[4-[2-[3-(3,5-dichlorophenyl)propyl-ethoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is FYIBNRDYURMNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2NO6/c1-3-32-23(24(29)30)16-18-7-9-22(10-8-18)34-13-12-28(25(31)33-4-2)11-5-6-19-14-20(26)17-21(27)15-19/h7-10,14-15,17,23H,3-6,11-13,16H2,1-2H3,(H,29,30).
What are the key properties of 3-[4-[2-[3-(3,5-dichlorophenyl)propyl-ethoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[3-(3,5-dichlorophenyl)propyl-ethoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 512.43 g/mol, XLogP of 5.50, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[3-(3,5-dichlorophenyl)propyl-ethoxycarbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).