3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid

C26H24F3NO4 — CID 90724607

IUPAC3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid
SMILESCCN(C(=O)c1cccc(Oc2ccc(CCC(=O)O)c(C)c2)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H24F3NO4/c1-3-30(21-11-9-20(10-12-21)26(27,28)29)25(33)19-5-4-6-22(16-19)34-23-13-7-18(17(2)15-23)8-14-24(31)32/h4-7,9-13,15-16H,3,8,14H2,1-2H3,(H,31,32)
InChIKeyKEQHEMTWOLAPJP-UHFFFAOYSA-N
MW471.48 g/mol
LogP6.49
Rot. Bonds8

About 3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid

3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid (PubChem CID 90724607) has the molecular formula C26H24F3NO4 and a molecular weight of 471.48 g/mol. Its IUPAC name is 3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid
PubChem CID90724607
Molecular FormulaC26H24F3NO4
Molecular Weight471.48 g/mol
Exact Mass471.17
IUPAC Name3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid
SMILESCCN(C(=O)c1cccc(Oc2ccc(CCC(=O)O)c(C)c2)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H24F3NO4/c1-3-30(21-11-9-20(10-12-21)26(27,28)29)25(33)19-5-4-6-22(16-19)34-23-13-7-18(17(2)15-23)8-14-24(31)32/h4-7,9-13,15-16H,3,8,14H2,1-2H3,(H,31,32)
InChIKeyKEQHEMTWOLAPJP-UHFFFAOYSA-N
XLogP6.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid (CID 90724607) is 3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid is CCN(C(=O)c1cccc(Oc2ccc(CCC(=O)O)c(C)c2)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid?
The InChIKey is KEQHEMTWOLAPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO4/c1-3-30(21-11-9-20(10-12-21)26(27,28)29)25(33)19-5-4-6-22(16-19)34-23-13-7-18(17(2)15-23)8-14-24(31)32/h4-7,9-13,15-16H,3,8,14H2,1-2H3,(H,31,32).
What are the key properties of 3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid?
3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid has a molecular weight of 471.48 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]phenoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 90724607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).