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

C24H30F2N2O5 — CID 22230978

IUPAC3-[4-[2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC(C)C)C(=O)Nc2ccc(F)cc2F)cc1)C(=O)O
InChIInChI=1S/C24H30F2N2O5/c1-4-32-22(23(29)30)13-17-5-8-19(9-6-17)33-12-11-28(15-16(2)3)24(31)27-21-10-7-18(25)14-20(21)26/h5-10,14,16,22H,4,11-13,15H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyBEDABFCELNQQDG-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.57
Rot. Bonds12

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

3-[4-[2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 22230978) has the molecular formula C24H30F2N2O5 and a molecular weight of 464.51 g/mol. Its IUPAC name is 3-[4-[2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
PubChem CID22230978
Molecular FormulaC24H30F2N2O5
Molecular Weight464.51 g/mol
Exact Mass464.21
IUPAC Name3-[4-[2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1ccc(OCCN(CC(C)C)C(=O)Nc2ccc(F)cc2F)cc1)C(=O)O
InChIInChI=1S/C24H30F2N2O5/c1-4-32-22(23(29)30)13-17-5-8-19(9-6-17)33-12-11-28(15-16(2)3)24(31)27-21-10-7-18(25)14-20(21)26/h5-10,14,16,22H,4,11-13,15H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyBEDABFCELNQQDG-UHFFFAOYSA-N
XLogP4.57
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[2-[4-cyclohexylbutyl-[(2,4-difluorophenyl)carbamoyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22232732
2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(2-propylpentyl)amino]ethoxy]phenyl]propanoic acid
CID 22234491
2-ethoxy-3-[4-[2-[(3-fluorophenyl)carbamoyl-(4-methylpentyl)amino]ethoxy]phenyl]propanoic acid
CID 22231225
2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-hexylamino]ethoxy]phenyl]propanoic acid
CID 22232626
3-[4-[2-[cyclopentylcarbamoyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230429
2-ethoxy-3-[4-[2-[(4-fluorophenoxy)carbonyl-(3-methylbutyl)amino]ethoxy]phenyl]propanoic acid
CID 22232342
3-[4-[2-[(3,4-difluorophenyl)carbamoyl-[3-(4-fluorophenyl)propyl]amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22233551
2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-(7,7,7-trifluoroheptyl)amino]ethoxy]phenyl]propanoic acid
CID 22231688
2-ethoxy-3-[4-[2-[(2-fluorophenyl)carbamoyl-[3-(1,1,2,2,2-pentafluoroethoxy)propyl]amino]ethoxy]phenyl]propanoic acid
CID 22233273
2-ethoxy-3-[4-[2-[4-(4-fluorophenoxy)butyl-[(4-propan-2-ylphenyl)carbamoyl]amino]ethoxy]phenyl]propanoic acid
CID 22231878
2-ethoxy-3-[4-[2-[2-ethylbutyl(ethylcarbamoyl)amino]ethoxy]phenyl]propanoic acid
CID 22233136
3-[4-[2-[butoxycarbonyl(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid
CID 22230559

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[4-[2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid (CID 22230978) is 3-[4-[2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OCCN(CC(C)C)C(=O)Nc2ccc(F)cc2F)cc1)C(=O)O.
What is the InChIKey of 3-[4-[2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
The InChIKey is BEDABFCELNQQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O5/c1-4-32-22(23(29)30)13-17-5-8-19(9-6-17)33-12-11-28(15-16(2)3)24(31)27-21-10-7-18(25)14-20(21)26/h5-10,14,16,22H,4,11-13,15H2,1-3H3,(H,27,31)(H,29,30).
What are the key properties of 3-[4-[2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid?
3-[4-[2-[(2,4-difluorophenyl)carbamoyl-(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 464.51 g/mol, XLogP of 4.57, 12 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)carbamoyl-(2-methylpropyl)amino]ethoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 22230978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).