2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid

C32H39FN2O6 — CID 22229531

IUPAC2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCOCc2ccc(F)cc2)C(=O)Nc2cccc(C)c2)cc1)C(=O)O
InChIInChI=1S/C32H39FN2O6/c1-3-40-30(31(36)37)22-25-11-15-29(16-12-25)41-20-18-35(32(38)34-28-8-6-7-24(2)21-28)17-4-5-19-39-23-26-9-13-27(33)14-10-26/h6-16,21,30H,3-5,17-20,22-23H2,1-2H3,(H,34,38)(H,36,37)
InChIKeyAKBINRFZKLICLH-UHFFFAOYSA-N
MW566.67 g/mol
LogP6.08
Rot. Bonds17

About 2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (PubChem CID 22229531) has the molecular formula C32H39FN2O6 and a molecular weight of 566.67 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
PubChem CID22229531
Molecular FormulaC32H39FN2O6
Molecular Weight566.67 g/mol
Exact Mass566.28
IUPAC Name2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCCOCc2ccc(F)cc2)C(=O)Nc2cccc(C)c2)cc1)C(=O)O
InChIInChI=1S/C32H39FN2O6/c1-3-40-30(31(36)37)22-25-11-15-29(16-12-25)41-20-18-35(32(38)34-28-8-6-7-24(2)21-28)17-4-5-19-39-23-26-9-13-27(33)14-10-26/h6-16,21,30H,3-5,17-20,22-23H2,1-2H3,(H,34,38)(H,36,37)
InChIKeyAKBINRFZKLICLH-UHFFFAOYSA-N
XLogP6.08
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.67
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid (CID 22229531) is 2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCN(CCCCOCc2ccc(F)cc2)C(=O)Nc2cccc(C)c2)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?
The InChIKey is AKBINRFZKLICLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39FN2O6/c1-3-40-30(31(36)37)22-25-11-15-29(16-12-25)41-20-18-35(32(38)34-28-8-6-7-24(2)21-28)17-4-5-19-39-23-26-9-13-27(33)14-10-26/h6-16,21,30H,3-5,17-20,22-23H2,1-2H3,(H,34,38)(H,36,37).
What are the key properties of 2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid has a molecular weight of 566.67 g/mol, XLogP of 6.08, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-[4-[(4-fluorophenyl)methoxy]butyl-[(3-methylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 22229531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).