2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid

C26H34FNO7 — CID 22230307

IUPAC2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCc2ccc(F)cc2)C(=O)OCCOC)cc1)C(=O)O
InChIInChI=1S/C26H34FNO7/c1-3-33-24(25(29)30)19-21-8-12-23(13-9-21)34-16-15-28(26(31)35-18-17-32-2)14-4-5-20-6-10-22(27)11-7-20/h6-13,24H,3-5,14-19H2,1-2H3,(H,29,30)
InChIKeyQOJFHMPPHNEGGJ-UHFFFAOYSA-N
MW491.56 g/mol
LogP3.95
Rot. Bonds16

About 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 22230307) has the molecular formula C26H34FNO7 and a molecular weight of 491.56 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
PubChem CID22230307
Molecular FormulaC26H34FNO7
Molecular Weight491.56 g/mol
Exact Mass491.23
IUPAC Name2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCc2ccc(F)cc2)C(=O)OCCOC)cc1)C(=O)O
InChIInChI=1S/C26H34FNO7/c1-3-33-24(25(29)30)19-21-8-12-23(13-9-21)34-16-15-28(26(31)35-18-17-32-2)14-4-5-20-6-10-22(27)11-7-20/h6-13,24H,3-5,14-19H2,1-2H3,(H,29,30)
InChIKeyQOJFHMPPHNEGGJ-UHFFFAOYSA-N
XLogP3.95
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 53.95
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)propyl-(4-methoxyphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22234124
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid
CID 22232901
2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22232309
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-fluorophenoxy)butyl-propan-2-yloxycarbonylamino]ethoxy]phenyl]propanoic acid
CID 22234511
2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-propoxycarbonylamino]ethoxy]phenyl]propanoic acid
CID 22233496
3-[4-[2-[(3,4-difluorophenoxy)carbonyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233492
2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl(2-pentoxyethyl)amino]ethoxy]phenyl]propanoic acid
CID 22230473
2-ethoxy-3-[4-[2-[2-methoxyethoxycarbonyl-[2-(4,4,4-trifluorobutoxy)ethyl]amino]ethoxy]phenyl]propanoic acid
CID 22234135
2-ethoxy-3-[4-[2-[(4-fluorophenyl)methoxycarbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22233021
2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxy-5-methylphenoxy)carbonylamino]ethoxy]phenyl]propanoic acid
CID 22233818
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-(4-fluorophenyl)propyl-(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid (CID 22230307) is 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCc2ccc(F)cc2)C(=O)OCCOC)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
The InChIKey is QOJFHMPPHNEGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FNO7/c1-3-33-24(25(29)30)19-21-8-12-23(13-9-21)34-16-15-28(26(31)35-18-17-32-2)14-4-5-20-6-10-22(27)11-7-20/h6-13,24H,3-5,14-19H2,1-2H3,(H,29,30).
What are the key properties of 2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 491.56 g/mol, XLogP of 3.95, 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-[3-(4-fluorophenyl)propyl-(2-methoxyethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22230307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).