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

C30H32F3NO7 — CID 22232019

IUPAC2-ethoxy-3-[4-[2-[3-phenoxypropyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCOc2ccccc2)C(=O)Oc2ccccc2C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C30H32F3NO7/c1-2-38-27(28(35)36)21-22-13-15-24(16-14-22)40-20-18-34(17-8-19-39-23-9-4-3-5-10-23)29(37)41-26-12-7-6-11-25(26)30(31,32)33/h3-7,9-16,27H,2,8,17-21H2,1H3,(H,35,36)
InChIKeyWECBCMTYIZCYKF-UHFFFAOYSA-N
MW575.58 g/mol
LogP6.09
Rot. Bonds15

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

2-ethoxy-3-[4-[2-[3-phenoxypropyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid (PubChem CID 22232019) has the molecular formula C30H32F3NO7 and a molecular weight of 575.58 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[3-phenoxypropyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
PubChem CID22232019
Molecular FormulaC30H32F3NO7
Molecular Weight575.58 g/mol
Exact Mass575.21
IUPAC Name2-ethoxy-3-[4-[2-[3-phenoxypropyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCOc2ccccc2)C(=O)Oc2ccccc2C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C30H32F3NO7/c1-2-38-27(28(35)36)21-22-13-15-24(16-14-22)40-20-18-34(17-8-19-39-23-9-4-3-5-10-23)29(37)41-26-12-7-6-11-25(26)30(31,32)33/h3-7,9-16,27H,2,8,17-21H2,1H3,(H,35,36)
InChIKeyWECBCMTYIZCYKF-UHFFFAOYSA-N
XLogP6.09
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.58
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-3-[4-[2-[4-phenoxybutyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22229457
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-[3-phenoxypropyl-[4-(trifluoromethoxy)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid
CID 22231575
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-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22230787
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
3-[4-[2-[(2-chlorophenoxy)carbonyl-pentylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230761
2-ethoxy-3-[4-[2-[3-phenoxypropyl(propoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22231068

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid (CID 22232019) is 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCOc2ccccc2)C(=O)Oc2ccccc2C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?
The InChIKey is WECBCMTYIZCYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3NO7/c1-2-38-27(28(35)36)21-22-13-15-24(16-14-22)40-20-18-34(17-8-19-39-23-9-4-3-5-10-23)29(37)41-26-12-7-6-11-25(26)30(31,32)33/h3-7,9-16,27H,2,8,17-21H2,1H3,(H,35,36).
What are the key properties of 2-ethoxy-3-[4-[2-[3-phenoxypropyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[3-phenoxypropyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid has a molecular weight of 575.58 g/mol, XLogP of 6.09, 15 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-[3-phenoxypropyl-[2-(trifluoromethyl)phenoxy]carbonylamino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22232019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).