3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

C31H36F2N2O6 — CID 22232612

IUPAC3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)NCc2ccc(F)cc2F)cc1)C(=O)O
InChIInChI=1S/C31H36F2N2O6/c1-2-40-29(30(36)37)19-23-9-13-27(14-10-23)41-18-16-35(15-6-17-39-22-24-7-4-3-5-8-24)31(38)34-21-25-11-12-26(32)20-28(25)33/h3-5,7-14,20,29H,2,6,15-19,21-22H2,1H3,(H,34,38)(H,36,37)
InChIKeyYJJDIASCOLGMNE-UHFFFAOYSA-N
MW570.63 g/mol
LogP5.19
Rot. Bonds17

About 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22232612) has the molecular formula C31H36F2N2O6 and a molecular weight of 570.63 g/mol. Its IUPAC name is 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22232612
Molecular FormulaC31H36F2N2O6
Molecular Weight570.63 g/mol
Exact Mass570.25
IUPAC Name3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)NCc2ccc(F)cc2F)cc1)C(=O)O
InChIInChI=1S/C31H36F2N2O6/c1-2-40-29(30(36)37)19-23-9-13-27(14-10-23)41-18-16-35(15-6-17-39-22-24-7-4-3-5-8-24)31(38)34-21-25-11-12-26(32)20-28(25)33/h3-5,7-14,20,29H,2,6,15-19,21-22H2,1H3,(H,34,38)(H,36,37)
InChIKeyYJJDIASCOLGMNE-UHFFFAOYSA-N
XLogP5.19
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.63
LogP ≤ 55.19
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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Related Compounds

3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22229747
3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231381
3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233013
3-[4-[2-[2-butylsulfanylethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233354
2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(phenylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22230245
2-ethoxy-3-[4-[2-[3-phenylmethoxypropyl(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22231917
3-[4-[2-[cyclobutylmethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232848
2-ethoxy-3-[4-[2-[(4-fluorophenyl)methoxycarbonyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22233021
3-[4-[2-[(2,4-difluorophenoxy)carbonyl-[3-[(4-fluorophenyl)methoxy]propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230155
2-ethoxy-3-[4-[2-[(4-fluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22229911
2-ethoxy-3-[4-[2-[phenylcarbamoyl(3-phenylmethoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22234057
2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232073

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22232612) is 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCOCc2ccccc2)C(=O)NCc2ccc(F)cc2F)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is YJJDIASCOLGMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N2O6/c1-2-40-29(30(36)37)19-23-9-13-27(14-10-23)41-18-16-35(15-6-17-39-22-24-7-4-3-5-8-24)31(38)34-21-25-11-12-26(32)20-28(25)33/h3-5,7-14,20,29H,2,6,15-19,21-22H2,1H3,(H,34,38)(H,36,37).
What are the key properties of 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 570.63 g/mol, XLogP of 5.19, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22232612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).