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

C27H26F3NO5 — CID 11569620

IUPAC2-methyl-2-[2-methyl-4-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]oxyphenoxy]propanoic acid
SMILESCc1cc(OC(C)C(=O)Nc2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H26F3NO5/c1-16-14-22(12-13-23(16)36-26(3,4)25(33)34)35-17(2)24(32)31-21-7-5-6-19(15-21)18-8-10-20(11-9-18)27(28,29)30/h5-15,17H,1-4H3,(H,31,32)(H,33,34)
InChIKeyHRLBPFWHVZHDTI-UHFFFAOYSA-N
MW501.50 g/mol
LogP6.33
Rot. Bonds8

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

2-methyl-2-[2-methyl-4-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]oxyphenoxy]propanoic acid (PubChem CID 11569620) 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-[3-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]oxyphenoxy]propanoic acid
PubChem CID11569620
Molecular FormulaC27H26F3NO5
Molecular Weight501.50 g/mol
Exact Mass501.18
IUPAC Name2-methyl-2-[2-methyl-4-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]oxyphenoxy]propanoic acid
SMILESCc1cc(OC(C)C(=O)Nc2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H26F3NO5/c1-16-14-22(12-13-23(16)36-26(3,4)25(33)34)35-17(2)24(32)31-21-7-5-6-19(15-21)18-8-10-20(11-9-18)27(28,29)30/h5-15,17H,1-4H3,(H,31,32)(H,33,34)
InChIKeyHRLBPFWHVZHDTI-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

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Related Compounds

2-methyl-2-[2-methyl-4-[1-oxo-1-[4-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]phenoxy]propanoic acid
CID 11605483
(2S)-2-(3,4-dimethylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 890062
(2R)-2-phenoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 879678
(2R)-2-[3,5-bis(trifluoromethyl)phenoxy]-N-(3-methylphenyl)propanamide
CID 2400517
2-(4-chloro-2-methylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3277013
2-methyl-2-[2-methyl-4-[(1R)-1-[3-methyl-6-[4-(trifluoromethyl)phenyl]-4H-thiopyran-2-yl]ethoxy]phenoxy]propanoic acid
CID 162578422
(2R)-2-(2,4-dimethylphenoxy)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 40769007
2-methyl-2-[2-methyl-4-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-yloxy]phenoxy]propanoic acid
CID 10278247
N-phenyl-2-(4-phenylphenoxy)propanamide
CID 2969640
(2R)-2-(2-methylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 1254376
2-methyl-2-[2-methyl-4-[2-[[4-[3-(trifluoromethyl)phenyl]benzoyl]amino]ethyl]phenoxy]propanoic acid
CID 69346249
N-(3-fluorophenyl)-2-[4-(2-phenylpropan-2-yl)phenoxy]propanamide
CID 53266696

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]oxyphenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]oxyphenoxy]propanoic acid (CID 11569620) is 2-methyl-2-[2-methyl-4-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]oxyphenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]oxyphenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]oxyphenoxy]propanoic acid is Cc1cc(OC(C)C(=O)Nc2cccc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]oxyphenoxy]propanoic acid?
The InChIKey is HRLBPFWHVZHDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NO5/c1-16-14-22(12-13-23(16)36-26(3,4)25(33)34)35-17(2)24(32)31-21-7-5-6-19(15-21)18-8-10-20(11-9-18)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-[3-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]oxyphenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]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-[3-[4-(trifluoromethyl)phenyl]anilino]propan-2-yl]oxyphenoxy]propanoic acid is sourced from PubChem (CID 11569620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).