3-[2-ethyl-4-[3-fluoro-5-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid

C26H22F5NO4 — CID 58853748

IUPAC3-[2-ethyl-4-[3-fluoro-5-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid
SMILESCCc1cc(Oc2cc(F)cc(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)ccc1CCC(=O)O
InChIInChI=1S/C26H22F5NO4/c1-2-16-11-20(6-3-17(16)4-8-24(33)34)36-21-10-15(9-19(27)13-21)14-32-25(35)22-7-5-18(12-23(22)28)26(29,30)31/h3,5-7,9-13H,2,4,8,14H2,1H3,(H,32,35)(H,33,34)
InChIKeyCGDXIRRVDQJYRO-UHFFFAOYSA-N
MW507.46 g/mol
LogP6.29
Rot. Bonds9

About 3-[2-ethyl-4-[3-fluoro-5-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid

3-[2-ethyl-4-[3-fluoro-5-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid (PubChem CID 58853748) has the molecular formula C26H22F5NO4 and a molecular weight of 507.46 g/mol. Its IUPAC name is 3-[2-ethyl-4-[3-fluoro-5-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-ethyl-4-[3-fluoro-5-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid
PubChem CID58853748
Molecular FormulaC26H22F5NO4
Molecular Weight507.46 g/mol
Exact Mass507.15
IUPAC Name3-[2-ethyl-4-[3-fluoro-5-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid
SMILESCCc1cc(Oc2cc(F)cc(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)ccc1CCC(=O)O
InChIInChI=1S/C26H22F5NO4/c1-2-16-11-20(6-3-17(16)4-8-24(33)34)36-21-10-15(9-19(27)13-21)14-32-25(35)22-7-5-18(12-23(22)28)26(29,30)31/h3,5-7,9-13H,2,4,8,14H2,1H3,(H,32,35)(H,33,34)
InChIKeyCGDXIRRVDQJYRO-UHFFFAOYSA-N
XLogP6.29
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.46
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-ethyl-4-[3-fluoro-5-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-ethyl-4-[3-fluoro-5-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid (CID 58853748) is 3-[2-ethyl-4-[3-fluoro-5-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-ethyl-4-[3-fluoro-5-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-ethyl-4-[3-fluoro-5-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid is CCc1cc(Oc2cc(F)cc(CNC(=O)c3ccc(C(F)(F)F)cc3F)c2)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-ethyl-4-[3-fluoro-5-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid?
The InChIKey is CGDXIRRVDQJYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F5NO4/c1-2-16-11-20(6-3-17(16)4-8-24(33)34)36-21-10-15(9-19(27)13-21)14-32-25(35)22-7-5-18(12-23(22)28)26(29,30)31/h3,5-7,9-13H,2,4,8,14H2,1H3,(H,32,35)(H,33,34).
What are the key properties of 3-[2-ethyl-4-[3-fluoro-5-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid?
3-[2-ethyl-4-[3-fluoro-5-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid has a molecular weight of 507.46 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-ethyl-4-[3-fluoro-5-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]phenoxy]phenyl]propanoic acid is sourced from PubChem (CID 58853748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).