3-[4-[2-[(3,4-difluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

C26H34F2N2O5 — CID 22229432

IUPAC3-[4-[2-[(3,4-difluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C26H34F2N2O5/c1-3-5-6-7-14-30(26(33)29-20-10-13-22(27)23(28)18-20)15-16-35-21-11-8-19(9-12-21)17-24(25(31)32)34-4-2/h8-13,18,24H,3-7,14-17H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyZWSGKYIFVBCNKG-UHFFFAOYSA-N
MW492.56 g/mol
LogP5.49
Rot. Bonds15

About 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[(3,4-difluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22229432) has the molecular formula C26H34F2N2O5 and a molecular weight of 492.56 g/mol. Its IUPAC name is 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(3,4-difluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22229432
Molecular FormulaC26H34F2N2O5
Molecular Weight492.56 g/mol
Exact Mass492.24
IUPAC Name3-[4-[2-[(3,4-difluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C26H34F2N2O5/c1-3-5-6-7-14-30(26(33)29-20-10-13-22(27)23(28)18-20)15-16-35-21-11-8-19(9-12-21)17-24(25(31)32)34-4-2/h8-13,18,24H,3-7,14-17H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyZWSGKYIFVBCNKG-UHFFFAOYSA-N
XLogP5.49
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22229432) is 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCCCCCN(CCOc1ccc(CC(OCC)C(=O)O)cc1)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is ZWSGKYIFVBCNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2N2O5/c1-3-5-6-7-14-30(26(33)29-20-10-13-22(27)23(28)18-20)15-16-35-21-11-8-19(9-12-21)17-24(25(31)32)34-4-2/h8-13,18,24H,3-7,14-17H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[(3,4-difluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 492.56 g/mol, XLogP of 5.49, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(3,4-difluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22229432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).