2-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-ethylbutanoic acid

C28H38F2N2O4 — CID 10164209

IUPAC2-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-ethylbutanoic acid
SMILESCCCCCCCN(CCc1cccc(OC(CC)(CC)C(=O)O)c1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C28H38F2N2O4/c1-4-7-8-9-10-17-32(27(35)31-25-15-14-22(29)20-24(25)30)18-16-21-12-11-13-23(19-21)36-28(5-2,6-3)26(33)34/h11-15,19-20H,4-10,16-18H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyCANKHMZUHKPWGY-UHFFFAOYSA-N
MW504.62 g/mol
LogP7.03
Rot. Bonds15

About 2-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-ethylbutanoic acid

2-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-ethylbutanoic acid (PubChem CID 10164209) has the molecular formula C28H38F2N2O4 and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-ethylbutanoic acid
PubChem CID10164209
Molecular FormulaC28H38F2N2O4
Molecular Weight504.62 g/mol
Exact Mass504.28
IUPAC Name2-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-ethylbutanoic acid
SMILESCCCCCCCN(CCc1cccc(OC(CC)(CC)C(=O)O)c1)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C28H38F2N2O4/c1-4-7-8-9-10-17-32(27(35)31-25-15-14-22(29)20-24(25)30)18-16-21-12-11-13-23(19-21)36-28(5-2,6-3)26(33)34/h11-15,19-20H,4-10,16-18H2,1-3H3,(H,31,35)(H,33,34)
InChIKeyCANKHMZUHKPWGY-UHFFFAOYSA-N
XLogP7.03
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.62
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

GW-2331
CID 657048
2-(4-{2-[3-(2,4-Difluoro-phenyl)-1-heptyl-ureido]-ethyl}-phenoxy)-2-methyl-propionic acid
CID 9847836
Propanoic acid, 2-(4-(2-((((4-fluorophenyl)amino)carbonyl)heptylamino)ethyl)phenoxy)-2-methyl-
CID 11826628
Ethyl 2-[4-[[heptyl-[[2-(trifluoromethoxy)phenyl]carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 44523344
2-(4-{2-[1-Cycloheptyl-3-(2,4-difluoro-phenyl)-ureido]-ethyl}-phenoxy)-2-methyl-propionic acid
CID 10743135
2-(4-{2-[1-(5-Cyclohexyl-pentyl)-3-(4-fluoro-phenyl)-ureido]-ethyl}-phenoxy)-2-methyl-propionic acid
CID 44348875
Ethyl 2-[4-[[(2-ethoxyphenyl)carbamoyl-heptylamino]methyl]phenoxy]-2-methylpropanoate
CID 22924101
2-[[4-[[[(4-Methoxy-2-methylphenyl)-phenylcarbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid
CID 44235042
2-[[4-[[[(2-Fluoro-3-methoxyphenyl)-phenylcarbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid
CID 44236219
2-[4-[2-[(2,4-Difluoro-6-tritiophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-methylbutanoic acid
CID 10624977
2-Methyl-2-[4-[(4-methylphenyl)carbamoylamino]phenoxy]propanoic acid
CID 14545071
2-[4-[(3,5-Difluorophenyl)carbamoylamino]phenoxy]-2-methylpropanoic acid
CID 14545076

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-ethylbutanoic acid?
The IUPAC name of 2-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-ethylbutanoic acid (CID 10164209) is 2-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-ethylbutanoic acid?
The canonical SMILES for 2-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-ethylbutanoic acid is CCCCCCCN(CCc1cccc(OC(CC)(CC)C(=O)O)c1)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of 2-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-ethylbutanoic acid?
The InChIKey is CANKHMZUHKPWGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2N2O4/c1-4-7-8-9-10-17-32(27(35)31-25-15-14-22(29)20-24(25)30)18-16-21-12-11-13-23(19-21)36-28(5-2,6-3)26(33)34/h11-15,19-20H,4-10,16-18H2,1-3H3,(H,31,35)(H,33,34).
What are the key properties of 2-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-ethylbutanoic acid?
2-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-ethylbutanoic acid has a molecular weight of 504.62 g/mol, XLogP of 7.03, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[(2,4-difluorophenyl)carbamoyl-heptylamino]ethyl]phenoxy]-2-ethylbutanoic acid is sourced from PubChem (CID 10164209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).