2-methyl-2-[2-methyl-4-[1-oxo-1-[4-phenyl-3-(trifluoromethyl)anilino]propan-2-yl]oxyphenoxy]propanoic acid

C27H26F3NO5 — CID 142690888

IUPAC2-methyl-2-[2-methyl-4-[1-oxo-1-[4-phenyl-3-(trifluoromethyl)anilino]propan-2-yl]oxyphenoxy]propanoic acid
SMILESCc1cc(OC(C)C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H26F3NO5/c1-16-14-20(11-13-23(16)36-26(3,4)25(33)34)35-17(2)24(32)31-19-10-12-21(18-8-6-5-7-9-18)22(15-19)27(28,29)30/h5-15,17H,1-4H3,(H,31,32)(H,33,34)
InChIKeyDLDJJYBCACCMCR-UHFFFAOYSA-N
MW501.50 g/mol
LogP6.33
Rot. Bonds8

About 2-methyl-2-[2-methyl-4-[1-oxo-1-[4-phenyl-3-(trifluoromethyl)anilino]propan-2-yl]oxyphenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[1-oxo-1-[4-phenyl-3-(trifluoromethyl)anilino]propan-2-yl]oxyphenoxy]propanoic acid (PubChem CID 142690888) has the molecular formula C27H26F3NO5 and a molecular weight of 501.50 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[1-oxo-1-[4-phenyl-3-(trifluoromethyl)anilino]propan-2-yl]oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[1-oxo-1-[4-phenyl-3-(trifluoromethyl)anilino]propan-2-yl]oxyphenoxy]propanoic acid
PubChem CID142690888
Molecular FormulaC27H26F3NO5
Molecular Weight501.50 g/mol
Exact Mass501.18
IUPAC Name2-methyl-2-[2-methyl-4-[1-oxo-1-[4-phenyl-3-(trifluoromethyl)anilino]propan-2-yl]oxyphenoxy]propanoic acid
SMILESCc1cc(OC(C)C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H26F3NO5/c1-16-14-20(11-13-23(16)36-26(3,4)25(33)34)35-17(2)24(32)31-19-10-12-21(18-8-6-5-7-9-18)22(15-19)27(28,29)30/h5-15,17H,1-4H3,(H,31,32)(H,33,34)
InChIKeyDLDJJYBCACCMCR-UHFFFAOYSA-N
XLogP6.33
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-2-[2-methyl-4-[1-oxo-1-[4-phenyl-3-(trifluoromethyl)anilino]propan-2-yl]oxyphenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[1-oxo-1-[4-phenyl-3-(trifluoromethyl)anilino]propan-2-yl]oxyphenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[1-oxo-1-[4-phenyl-3-(trifluoromethyl)anilino]propan-2-yl]oxyphenoxy]propanoic acid (CID 142690888) is 2-methyl-2-[2-methyl-4-[1-oxo-1-[4-phenyl-3-(trifluoromethyl)anilino]propan-2-yl]oxyphenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[1-oxo-1-[4-phenyl-3-(trifluoromethyl)anilino]propan-2-yl]oxyphenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[1-oxo-1-[4-phenyl-3-(trifluoromethyl)anilino]propan-2-yl]oxyphenoxy]propanoic acid is Cc1cc(OC(C)C(=O)Nc2ccc(-c3ccccc3)c(C(F)(F)F)c2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[1-oxo-1-[4-phenyl-3-(trifluoromethyl)anilino]propan-2-yl]oxyphenoxy]propanoic acid?
The InChIKey is DLDJJYBCACCMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO5/c1-16-14-20(11-13-23(16)36-26(3,4)25(33)34)35-17(2)24(32)31-19-10-12-21(18-8-6-5-7-9-18)22(15-19)27(28,29)30/h5-15,17H,1-4H3,(H,31,32)(H,33,34).
What are the key properties of 2-methyl-2-[2-methyl-4-[1-oxo-1-[4-phenyl-3-(trifluoromethyl)anilino]propan-2-yl]oxyphenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[1-oxo-1-[4-phenyl-3-(trifluoromethyl)anilino]propan-2-yl]oxyphenoxy]propanoic acid has a molecular weight of 501.50 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[1-oxo-1-[4-phenyl-3-(trifluoromethyl)anilino]propan-2-yl]oxyphenoxy]propanoic acid is sourced from PubChem (CID 142690888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).