2-ethoxy-3-[4-[2-[4-phenoxybutyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid

C31H34F3NO7 — CID 22229457

IUPAC2-ethoxy-3-[4-[2-[4-phenoxybutyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCOc2ccccc2)C(=O)Oc2ccccc2C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C31H34F3NO7/c1-2-39-28(29(36)37)22-23-14-16-25(17-15-23)41-21-19-35(18-8-9-20-40-24-10-4-3-5-11-24)30(38)42-27-13-7-6-12-26(27)31(32,33)34/h3-7,10-17,28H,2,8-9,18-22H2,1H3,(H,36,37)
InChIKeyVVUDPWRDGJZPBT-UHFFFAOYSA-N
MW589.61 g/mol
LogP6.48
Rot. Bonds16

About 2-ethoxy-3-[4-[2-[4-phenoxybutyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[4-phenoxybutyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22229457) has the molecular formula C31H34F3NO7 and a molecular weight of 589.61 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[4-phenoxybutyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[4-phenoxybutyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
PubChem CID22229457
Molecular FormulaC31H34F3NO7
Molecular Weight589.61 g/mol
Exact Mass589.23
IUPAC Name2-ethoxy-3-[4-[2-[4-phenoxybutyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCOc2ccccc2)C(=O)Oc2ccccc2C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C31H34F3NO7/c1-2-39-28(29(36)37)22-23-14-16-25(17-15-23)41-21-19-35(18-8-9-20-40-24-10-4-3-5-11-24)30(38)42-27-13-7-6-12-26(27)31(32,33)34/h3-7,10-17,28H,2,8-9,18-22H2,1H3,(H,36,37)
InChIKeyVVUDPWRDGJZPBT-UHFFFAOYSA-N
XLogP6.48
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.61
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-ethoxy-3-[4-[2-[4-phenoxybutyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethoxy-3-[4-[2-[3-phenoxypropyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22232019
2-ethoxy-3-[4-[2-[pentyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22229993
3-[4-[2-[2-(2,2-difluoropropoxy)ethyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231267
3-[4-[2-[2-cyclopentylethyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231223
2-ethoxy-3-[4-[2-[hexyl-[2-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22233756
3-[4-[2-[5,5-difluorohexyl(phenoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233836
2-ethoxy-3-[4-[2-[(2-methylphenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]propanoic acid
CID 22230547
3-[4-[2-[(2-chlorophenoxy)carbonyl-(6,6,6-trifluorohexyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231256
2-ethoxy-3-[4-[2-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231575
3-[4-[2-[(2-chlorophenoxy)carbonyl-pentylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230761
2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22229917
2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22230787

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[4-phenoxybutyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[4-phenoxybutyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid (CID 22229457) is 2-ethoxy-3-[4-[2-[4-phenoxybutyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[4-phenoxybutyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[4-phenoxybutyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCCOc2ccccc2)C(=O)Oc2ccccc2C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[4-phenoxybutyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?
The InChIKey is VVUDPWRDGJZPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3NO7/c1-2-39-28(29(36)37)22-23-14-16-25(17-15-23)41-21-19-35(18-8-9-20-40-24-10-4-3-5-11-24)30(38)42-27-13-7-6-12-26(27)31(32,33)34/h3-7,10-17,28H,2,8-9,18-22H2,1H3,(H,36,37).
What are the key properties of 2-ethoxy-3-[4-[2-[4-phenoxybutyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[4-phenoxybutyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 589.61 g/mol, XLogP of 6.48, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[4-phenoxybutyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22229457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).