2-[4-[[N-pentanoyl-4-(trifluoromethoxy)anilino]methyl]phenyl]benzoic acid

C26H24F3NO4 — CID 162671662

IUPAC2-[4-[[N-pentanoyl-4-(trifluoromethoxy)anilino]methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H24F3NO4/c1-2-3-8-24(31)30(20-13-15-21(16-14-20)34-26(27,28)29)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)25(32)33/h4-7,9-16H,2-3,8,17H2,1H3,(H,32,33)
InChIKeyOQRUXAOUDIETSO-UHFFFAOYSA-N
MW471.48 g/mol
LogP6.67
Rot. Bonds9

About 2-[4-[[N-pentanoyl-4-(trifluoromethoxy)anilino]methyl]phenyl]benzoic acid

2-[4-[[N-pentanoyl-4-(trifluoromethoxy)anilino]methyl]phenyl]benzoic acid (PubChem CID 162671662) has the molecular formula C26H24F3NO4 and a molecular weight of 471.48 g/mol. Its IUPAC name is 2-[4-[[N-pentanoyl-4-(trifluoromethoxy)anilino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[N-pentanoyl-4-(trifluoromethoxy)anilino]methyl]phenyl]benzoic acid
PubChem CID162671662
Molecular FormulaC26H24F3NO4
Molecular Weight471.48 g/mol
Exact Mass471.17
IUPAC Name2-[4-[[N-pentanoyl-4-(trifluoromethoxy)anilino]methyl]phenyl]benzoic acid
SMILESCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C26H24F3NO4/c1-2-3-8-24(31)30(20-13-15-21(16-14-20)34-26(27,28)29)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)25(32)33/h4-7,9-16H,2-3,8,17H2,1H3,(H,32,33)
InChIKeyOQRUXAOUDIETSO-UHFFFAOYSA-N
XLogP6.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[N-pentanoyl-4-(trifluoromethoxy)anilino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[N-pentanoyl-4-(trifluoromethoxy)anilino]methyl]phenyl]benzoic acid (CID 162671662) is 2-[4-[[N-pentanoyl-4-(trifluoromethoxy)anilino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[N-pentanoyl-4-(trifluoromethoxy)anilino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[N-pentanoyl-4-(trifluoromethoxy)anilino]methyl]phenyl]benzoic acid is CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[4-[[N-pentanoyl-4-(trifluoromethoxy)anilino]methyl]phenyl]benzoic acid?
The InChIKey is OQRUXAOUDIETSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO4/c1-2-3-8-24(31)30(20-13-15-21(16-14-20)34-26(27,28)29)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)25(32)33/h4-7,9-16H,2-3,8,17H2,1H3,(H,32,33).
What are the key properties of 2-[4-[[N-pentanoyl-4-(trifluoromethoxy)anilino]methyl]phenyl]benzoic acid?
2-[4-[[N-pentanoyl-4-(trifluoromethoxy)anilino]methyl]phenyl]benzoic acid has a molecular weight of 471.48 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[N-pentanoyl-4-(trifluoromethoxy)anilino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 162671662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).