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

C30H34F2N2O5 — CID 22229747

IUPAC3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCc2ccccc2)C(=O)NCc2ccc(F)cc2F)cc1)C(=O)O
InChIInChI=1S/C30H34F2N2O5/c1-2-38-28(29(35)36)19-23-10-14-26(15-11-23)39-18-17-34(16-6-9-22-7-4-3-5-8-22)30(37)33-21-24-12-13-25(31)20-27(24)32/h3-5,7-8,10-15,20,28H,2,6,9,16-19,21H2,1H3,(H,33,37)(H,35,36)
InChIKeyUXGNHHFZVPQOOE-UHFFFAOYSA-N
MW540.61 g/mol
LogP5.22
Rot. Bonds15

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

3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22229747) has the molecular formula C30H34F2N2O5 and a molecular weight of 540.61 g/mol. Its IUPAC name is 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22229747
Molecular FormulaC30H34F2N2O5
Molecular Weight540.61 g/mol
Exact Mass540.24
IUPAC Name3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CCCc2ccccc2)C(=O)NCc2ccc(F)cc2F)cc1)C(=O)O
InChIInChI=1S/C30H34F2N2O5/c1-2-38-28(29(35)36)19-23-10-14-26(15-11-23)39-18-17-34(16-6-9-22-7-4-3-5-8-22)30(37)33-21-24-12-13-25(31)20-27(24)32/h3-5,7-8,10-15,20,28H,2,6,9,16-19,21H2,1H3,(H,33,37)(H,35,36)
InChIKeyUXGNHHFZVPQOOE-UHFFFAOYSA-N
XLogP5.22
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.61
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylmethoxypropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232612
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
3-[4-[2-[3-[(3,5-dichlorophenyl)methoxy]propyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22231381
3-[4-[2-[cyclobutylmethyl-[(2,4-difluorophenyl)methylcarbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232848
2-ethoxy-3-[4-[2-[2-methylpropylcarbamoyl(3-phenylpropyl)amino]ethoxy]phenyl]propanoic acid
CID 22233448
2-ethoxy-3-[4-[2-[3-(4-fluorophenyl)propyl-(2,2,2-trifluoroethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22233649
3-[4-[2-[benzylcarbamoyl(octyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230662
3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233551
2-ethoxy-3-[4-[2-[3-(4-fluorophenoxy)propyl-(propylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22233744
2-ethoxy-3-[4-[2-[(4-fluorophenyl)methylcarbamoyl-(3-propoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22229911
3-[4-[2-[2,2-dimethylpropylcarbamoyl(4-phenylbutyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233121

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22229747) is 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CCCc2ccccc2)C(=O)NCc2ccc(F)cc2F)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is UXGNHHFZVPQOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N2O5/c1-2-38-28(29(35)36)19-23-10-14-26(15-11-23)39-18-17-34(16-6-9-22-7-4-3-5-8-22)30(37)33-21-24-12-13-25(31)20-27(24)32/h3-5,7-8,10-15,20,28H,2,6,9,16-19,21H2,1H3,(H,33,37)(H,35,36).
What are the key properties of 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 540.61 g/mol, XLogP of 5.22, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2,4-difluorophenyl)methylcarbamoyl-(3-phenylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22229747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).