2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid

C24H30F2N2O4 — CID 67304492

IUPAC2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCNC(=O)N(C)c1cc(-c2ccc(CC(OCC)C(=O)O)c(F)c2)ccc1F
InChIInChI=1S/C24H30F2N2O4/c1-4-6-7-12-27-24(31)28(3)21-14-17(10-11-19(21)25)16-8-9-18(20(26)13-16)15-22(23(29)30)32-5-2/h8-11,13-14,22H,4-7,12,15H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyQZIYYXZXIIJUMY-UHFFFAOYSA-N
MW448.51 g/mol
LogP5.00
Rot. Bonds11

About 2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid

2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid (PubChem CID 67304492) has the molecular formula C24H30F2N2O4 and a molecular weight of 448.51 g/mol. Its IUPAC name is 2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
PubChem CID67304492
Molecular FormulaC24H30F2N2O4
Molecular Weight448.51 g/mol
Exact Mass448.22
IUPAC Name2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid
SMILESCCCCCNC(=O)N(C)c1cc(-c2ccc(CC(OCC)C(=O)O)c(F)c2)ccc1F
InChIInChI=1S/C24H30F2N2O4/c1-4-6-7-12-27-24(31)28(3)21-14-17(10-11-19(21)25)16-8-9-18(20(26)13-16)15-22(23(29)30)32-5-2/h8-11,13-14,22H,4-7,12,15H2,1-3H3,(H,27,31)(H,29,30)
InChIKeyQZIYYXZXIIJUMY-UHFFFAOYSA-N
XLogP5.00
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 55.00
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

Ethyl 2-(4-{[(cyclohexylamino)carbonyl]amino}phenyl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 2967971
(S)-2-Ethoxycarbonylamino-3-[3''-(3-propyl-ureido)-biphenyl-4-yl]-propionic acid
CID 44266954
(2S)-2-(cyclopentyloxycarbonylamino)-3-[4-[3-(propylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 44266974
2-[3-Fluoro-4-[3-(hexylcarbamoylamino)phenyl]phenyl]propanoic acid
CID 127031161
Ethyl 2-{4-[(butylcarbamoyl)amino]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate
CID 659901
2-[[4-[[[Phenyl-[3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]cyclohexyl]methoxy]acetic acid
CID 44235043
ethyl (2R)-2-[4-(butylcarbamoylamino)phenyl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 1716597
Ethyl 3,3,3-trifluoro-2-hydroxy-2-{4-[methyl(phenylcarbamoyl)amino]phenyl}propanoate
CID 2817808
2-[4-[4-(2,4-Difluorophenyl)-5-(2-methoxyethoxycarbonyl)-6-methyl-2-oxo-hexahydropyrimidin-1-yl]phenyl]acetic acid
CID 129903378
Methyl 3,3,3-trifluoro-2-hydroxy-2-{4-[methyl(phenylcarbamoyl)amino]phenyl}propanoate
CID 16763902
N'-(2,4-difluorophenyl)-N-(2-{4-[(2S)-2-ethoxy-3-hydroxypropyl]phenyl}ethyl)-N-heptylurea
CID 9912866
1-[3-[4-(2-Ethoxy-3-morpholin-4-yl-3-oxopropyl)phenyl]-4-fluorophenyl]-3-heptyl-1-methylurea
CID 10098426

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid (CID 67304492) is 2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid is CCCCCNC(=O)N(C)c1cc(-c2ccc(CC(OCC)C(=O)O)c(F)c2)ccc1F.
What is the InChIKey of 2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
The InChIKey is QZIYYXZXIIJUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N2O4/c1-4-6-7-12-27-24(31)28(3)21-14-17(10-11-19(21)25)16-8-9-18(20(26)13-16)15-22(23(29)30)32-5-2/h8-11,13-14,22H,4-7,12,15H2,1-3H3,(H,27,31)(H,29,30).
What are the key properties of 2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid?
2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid has a molecular weight of 448.51 g/mol, XLogP of 5.00, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[2-fluoro-4-[4-fluoro-3-[methyl(pentylcarbamoyl)amino]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 67304492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).