5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid

C31H34F3NO5 — CID 58279729

IUPAC5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid
SMILESCc1cc(OC(CCC(C)(C)C)c2ccc(C(=O)CCCC(=O)O)cc2)cnc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C31H34F3NO5/c1-20-18-25(19-35-29(20)23-12-14-24(15-13-23)40-31(32,33)34)39-27(16-17-30(2,3)4)22-10-8-21(9-11-22)26(36)6-5-7-28(37)38/h8-15,18-19,27H,5-7,16-17H2,1-4H3,(H,37,38)
InChIKeyWONJTCFWCIAVLU-UHFFFAOYSA-N
MW557.61 g/mol
LogP8.34
Rot. Bonds12

About 5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid

5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid (PubChem CID 58279729) has the molecular formula C31H34F3NO5 and a molecular weight of 557.61 g/mol. Its IUPAC name is 5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid
PubChem CID58279729
Molecular FormulaC31H34F3NO5
Molecular Weight557.61 g/mol
Exact Mass557.24
IUPAC Name5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid
SMILESCc1cc(OC(CCC(C)(C)C)c2ccc(C(=O)CCCC(=O)O)cc2)cnc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C31H34F3NO5/c1-20-18-25(19-35-29(20)23-12-14-24(15-13-23)40-31(32,33)34)39-27(16-17-30(2,3)4)22-10-8-21(9-11-22)26(36)6-5-7-28(37)38/h8-15,18-19,27H,5-7,16-17H2,1-4H3,(H,37,38)
InChIKeyWONJTCFWCIAVLU-UHFFFAOYSA-N
XLogP8.34
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.61
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid (CID 58279729) is 5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid is Cc1cc(OC(CCC(C)(C)C)c2ccc(C(=O)CCCC(=O)O)cc2)cnc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid?
The InChIKey is WONJTCFWCIAVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3NO5/c1-20-18-25(19-35-29(20)23-12-14-24(15-13-23)40-31(32,33)34)39-27(16-17-30(2,3)4)22-10-8-21(9-11-22)26(36)6-5-7-28(37)38/h8-15,18-19,27H,5-7,16-17H2,1-4H3,(H,37,38).
What are the key properties of 5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid?
5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid has a molecular weight of 557.61 g/mol, XLogP of 8.34, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 58279729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).