5-[4-[1-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3,3-dimethylbutyl]phenyl]-5-oxopentanoic acid

C32H35F3O5 — CID 58279726

IUPAC5-[4-[1-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3,3-dimethylbutyl]phenyl]-5-oxopentanoic acid
SMILESCc1cc(OC(CC(C)(C)C)c2ccc(C(=O)CCCC(=O)O)cc2)cc(C)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C32H35F3O5/c1-20-17-26(18-21(2)30(20)24-13-15-25(16-14-24)40-32(33,34)35)39-28(19-31(3,4)5)23-11-9-22(10-12-23)27(36)7-6-8-29(37)38/h9-18,28H,6-8,19H2,1-5H3,(H,37,38)
InChIKeyIASKOBYNWLBGOE-UHFFFAOYSA-N
MW556.62 g/mol
LogP8.86
Rot. Bonds11

About 5-[4-[1-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3,3-dimethylbutyl]phenyl]-5-oxopentanoic acid

5-[4-[1-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3,3-dimethylbutyl]phenyl]-5-oxopentanoic acid (PubChem CID 58279726) has the molecular formula C32H35F3O5 and a molecular weight of 556.62 g/mol. Its IUPAC name is 5-[4-[1-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3,3-dimethylbutyl]phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[1-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3,3-dimethylbutyl]phenyl]-5-oxopentanoic acid
PubChem CID58279726
Molecular FormulaC32H35F3O5
Molecular Weight556.62 g/mol
Exact Mass556.24
IUPAC Name5-[4-[1-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3,3-dimethylbutyl]phenyl]-5-oxopentanoic acid
SMILESCc1cc(OC(CC(C)(C)C)c2ccc(C(=O)CCCC(=O)O)cc2)cc(C)c1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C32H35F3O5/c1-20-17-26(18-21(2)30(20)24-13-15-25(16-14-24)40-32(33,34)35)39-28(19-31(3,4)5)23-11-9-22(10-12-23)27(36)7-6-8-29(37)38/h9-18,28H,6-8,19H2,1-5H3,(H,37,38)
InChIKeyIASKOBYNWLBGOE-UHFFFAOYSA-N
XLogP8.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[4-[1-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3,3-dimethylbutyl]phenyl]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-3-[[4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-3,3-dimethylbutyl]benzoyl]amino]-2-hydroxypropanoic acid;molecular hydrogen
CID 159210257
5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid
CID 58279712
3-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 91933867
1,6-bis[4-(trifluoromethoxy)phenyl]hexane-1,6-dione
CID 10502949
methyl 4-[1-(4-bromo-3,5-dimethylphenoxy)-3,3-dimethylbutyl]benzoate
CID 67485418
5-oxo-5-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]phenyl]pentanoic acid
CID 58279747
3-[[4-[3,3-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
CID 59518152
3-[[5-[1-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 11951258
5-[4-(trifluoromethoxy)phenyl]hex-5-enoic acid
CID 135073601
1-[4-(trifluoromethoxy)phenyl]nonan-1-one
CID 114966864
3-[[5-[1-[4-[4-(1,1-difluoroethoxy)phenyl]-3,5-dimethylphenoxy]-3-methylbutyl]thiophene-2-carbonyl]amino]propanoic acid
CID 143276155
4-methylsulfonyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one
CID 114965085

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3,3-dimethylbutyl]phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[1-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3,3-dimethylbutyl]phenyl]-5-oxopentanoic acid (CID 58279726) is 5-[4-[1-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3,3-dimethylbutyl]phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[1-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3,3-dimethylbutyl]phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[1-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3,3-dimethylbutyl]phenyl]-5-oxopentanoic acid is Cc1cc(OC(CC(C)(C)C)c2ccc(C(=O)CCCC(=O)O)cc2)cc(C)c1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-[4-[1-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3,3-dimethylbutyl]phenyl]-5-oxopentanoic acid?
The InChIKey is IASKOBYNWLBGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3O5/c1-20-17-26(18-21(2)30(20)24-13-15-25(16-14-24)40-32(33,34)35)39-28(19-31(3,4)5)23-11-9-22(10-12-23)27(36)7-6-8-29(37)38/h9-18,28H,6-8,19H2,1-5H3,(H,37,38).
What are the key properties of 5-[4-[1-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3,3-dimethylbutyl]phenyl]-5-oxopentanoic acid?
5-[4-[1-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3,3-dimethylbutyl]phenyl]-5-oxopentanoic acid has a molecular weight of 556.62 g/mol, XLogP of 8.86, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3,3-dimethylbutyl]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 58279726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).