2-ethoxy-3-[4-[2-[(4-fluorophenyl)methoxycarbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid

C31H36FNO7 — CID 22233021

IUPAC2-ethoxy-3-[4-[2-[(4-fluorophenyl)methoxycarbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)OCc2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C31H36FNO7/c1-2-38-29(30(34)35)21-24-11-15-28(16-12-24)39-20-18-33(17-6-19-37-22-25-7-4-3-5-8-25)31(36)40-23-26-9-13-27(32)14-10-26/h3-5,7-16,29H,2,6,17-23H2,1H3,(H,34,35)
InChIKeyRGAWUOOEWSGJDV-UHFFFAOYSA-N
MW553.63 g/mol
LogP5.48
Rot. Bonds17

About 2-ethoxy-3-[4-[2-[(4-fluorophenyl)methoxycarbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[(4-fluorophenyl)methoxycarbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22233021) has the molecular formula C31H36FNO7 and a molecular weight of 553.63 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[(4-fluorophenyl)methoxycarbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[(4-fluorophenyl)methoxycarbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID22233021
Molecular FormulaC31H36FNO7
Molecular Weight553.63 g/mol
Exact Mass553.25
IUPAC Name2-ethoxy-3-[4-[2-[(4-fluorophenyl)methoxycarbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)OCc2ccc(F)cc2)cc1)C(=O)O
InChIInChI=1S/C31H36FNO7/c1-2-38-29(30(34)35)21-24-11-15-28(16-12-24)39-20-18-33(17-6-19-37-22-25-7-4-3-5-8-25)31(36)40-23-26-9-13-27(32)14-10-26/h3-5,7-16,29H,2,6,17-23H2,1H3,(H,34,35)
InChIKeyRGAWUOOEWSGJDV-UHFFFAOYSA-N
XLogP5.48
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 55.48
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-[3-[(4-fluorophenyl)methoxy]propyl-(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232073
2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid
CID 22233496
2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22229551
3-[4-[2-[2-butoxyethyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229723
2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-(2,2,2-trifluoroethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22233521
2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22230245
2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-(2-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22229917
3-[4-[2-[cyclopentyloxycarbonyl-[2-[(4-fluorophenyl)methoxy]ethyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230630
(2R)-2-ethoxy-3-[4-[2-[heptyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 12001958
2-ethoxy-3-[4-[2-[hexyl(phenylmethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232267
2-ethoxy-3-[4-[2-[(2-methoxyphenoxy)carbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232306
3-[4-[2-[(2,4-difluorophenoxy)carbonyl-[3-[(4-fluorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230155

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[(4-fluorophenyl)methoxycarbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[(4-fluorophenyl)methoxycarbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid (CID 22233021) is 2-ethoxy-3-[4-[2-[(4-fluorophenyl)methoxycarbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[(4-fluorophenyl)methoxycarbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[(4-fluorophenyl)methoxycarbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)OCc2ccc(F)cc2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[(4-fluorophenyl)methoxycarbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is RGAWUOOEWSGJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FNO7/c1-2-38-29(30(34)35)21-24-11-15-28(16-12-24)39-20-18-33(17-6-19-37-22-25-7-4-3-5-8-25)31(36)40-23-26-9-13-27(32)14-10-26/h3-5,7-16,29H,2,6,17-23H2,1H3,(H,34,35).
What are the key properties of 2-ethoxy-3-[4-[2-[(4-fluorophenyl)methoxycarbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[(4-fluorophenyl)methoxycarbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 553.63 g/mol, XLogP of 5.48, 17 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-fluorophenyl)methoxycarbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22233021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).