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

C27H26F3NO4 — CID 91409316

IUPAC3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-methylphenyl]propanoic acid
SMILESCCN(C(=O)c1cccc(Oc2ccc(CCC(=O)O)c(C)c2)c1C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H26F3NO4/c1-4-31(21-12-10-20(11-13-21)27(28,29)30)26(34)23-6-5-7-24(18(23)3)35-22-14-8-19(17(2)16-22)9-15-25(32)33/h5-8,10-14,16H,4,9,15H2,1-3H3,(H,32,33)
InChIKeyOPXBGTUGMAJNNU-UHFFFAOYSA-N
MW485.50 g/mol
LogP6.80
Rot. Bonds8

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

3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-methylphenyl]propanoic acid (PubChem CID 91409316) has the molecular formula C27H26F3NO4 and a molecular weight of 485.50 g/mol. Its IUPAC name is 3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-methylphenyl]propanoic acid
PubChem CID91409316
Molecular FormulaC27H26F3NO4
Molecular Weight485.50 g/mol
Exact Mass485.18
IUPAC Name3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-methylphenyl]propanoic acid
SMILESCCN(C(=O)c1cccc(Oc2ccc(CCC(=O)O)c(C)c2)c1C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H26F3NO4/c1-4-31(21-12-10-20(11-13-21)27(28,29)30)26(34)23-6-5-7-24(18(23)3)35-22-14-8-19(17(2)16-22)9-15-25(32)33/h5-8,10-14,16H,4,9,15H2,1-3H3,(H,32,33)
InChIKeyOPXBGTUGMAJNNU-UHFFFAOYSA-N
XLogP6.80
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.50
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 16031189
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CID 11510627
CID 11510627
CID 11569584
CID 11569584
CID 11662127
CID 11662127
CID 11718697
CID 11718697
CID 16041242
CID 16041242
CID 58969961
CID 58969961
CID 11634780
CID 11634780
CID 56848120
CID 56848120

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-methylphenyl]propanoic acid (CID 91409316) is 3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-methylphenyl]propanoic acid is CCN(C(=O)c1cccc(Oc2ccc(CCC(=O)O)c(C)c2)c1C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-methylphenyl]propanoic acid?
The InChIKey is OPXBGTUGMAJNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO4/c1-4-31(21-12-10-20(11-13-21)27(28,29)30)26(34)23-6-5-7-24(18(23)3)35-22-14-8-19(17(2)16-22)9-15-25(32)33/h5-8,10-14,16H,4,9,15H2,1-3H3,(H,32,33).
What are the key properties of 3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-methylphenyl]propanoic acid?
3-[4-[3-[ethyl-[4-(trifluoromethyl)phenyl]carbamoyl]-2-methylphenoxy]-2-methylphenyl]propanoic acid has a molecular weight of 485.50 g/mol, XLogP of 6.80, 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]-2-methylphenoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 91409316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).