2-benzyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid

C31H27F3O4 — CID 162552175

IUPAC2-benzyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid
SMILESCC(CCC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C31H27F3O4/c1-30(29(36)37,19-21-7-3-2-4-8-21)18-17-27(35)26-16-13-23-9-5-6-10-25(23)28(26)38-20-22-11-14-24(15-12-22)31(32,33)34/h2-16H,17-20H2,1H3,(H,36,37)
InChIKeyHWDCDXMCYDYLAY-UHFFFAOYSA-N
MW520.55 g/mol
LogP7.73
Rot. Bonds10

About 2-benzyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid

2-benzyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid (PubChem CID 162552175) has the molecular formula C31H27F3O4 and a molecular weight of 520.55 g/mol. Its IUPAC name is 2-benzyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid.

Molecular Properties

Compound Name2-benzyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid
PubChem CID162552175
Molecular FormulaC31H27F3O4
Molecular Weight520.55 g/mol
Exact Mass520.19
IUPAC Name2-benzyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid
SMILESCC(CCC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C31H27F3O4/c1-30(29(36)37,19-21-7-3-2-4-8-21)18-17-27(35)26-16-13-23-9-5-6-10-25(23)28(26)38-20-22-11-14-24(15-12-22)31(32,33)34/h2-16H,17-20H2,1H3,(H,36,37)
InChIKeyHWDCDXMCYDYLAY-UHFFFAOYSA-N
XLogP7.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethanone
CID 143253149
3-methyl-2-[[[2-oxo-2-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]ethyl]amino]methyl]butanoic acid
CID 162552190
(2S)-3-hydroxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 168751650
(2S,3S)-3-methoxy-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
CID 156751362
4-[1-[[3-chloro-4-(1,1-difluoroethoxy)phenyl]methoxy]naphthalen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
CID 162552152
2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]butanoic acid
CID 55106534
2-methyl-2-[[1-[(4-methylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 11675248
2-[[4-chloro-1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 11648395
(2S)-3-[4-(diaminomethylideneamino)phenyl]-2-[[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 168751782
2-methyl-2-[[1-[(4-methylsulfanylphenyl)methoxy]naphthalene-2-carbonyl]amino]propanoic acid
CID 23132856
1-[1-(pyridin-4-ylmethoxy)naphthalen-2-yl]ethanone
CID 43474275
2-methyl-2-[[1-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]naphthalene-2-carbonyl]amino]butanoic acid
CID 58370198

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid?
The IUPAC name of 2-benzyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid (CID 162552175) is 2-benzyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid.
What is the SMILES notation for 2-benzyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid?
The canonical SMILES for 2-benzyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid is CC(CCC(=O)c1ccc2ccccc2c1OCc1ccc(C(F)(F)F)cc1)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid?
The InChIKey is HWDCDXMCYDYLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3O4/c1-30(29(36)37,19-21-7-3-2-4-8-21)18-17-27(35)26-16-13-23-9-5-6-10-25(23)28(26)38-20-22-11-14-24(15-12-22)31(32,33)34/h2-16H,17-20H2,1H3,(H,36,37).
What are the key properties of 2-benzyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid?
2-benzyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid has a molecular weight of 520.55 g/mol, XLogP of 7.73, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-methyl-5-oxo-5-[1-[[4-(trifluoromethyl)phenyl]methoxy]naphthalen-2-yl]pentanoic acid is sourced from PubChem (CID 162552175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).