7-[2-(2,2-difluoroethoxy)-3-propan-2-yl-5-pyridin-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid

C25H27F2NO3 — CID 85041146

IUPAC7-[2-(2,2-difluoroethoxy)-3-propan-2-yl-5-pyridin-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid
SMILESCC(C=CC=C(C)c1cc(-c2ccccn2)cc(C(C)C)c1OCC(F)F)=CC(=O)O
InChIInChI=1S/C25H27F2NO3/c1-16(2)20-13-19(22-10-5-6-11-28-22)14-21(25(20)31-15-23(26)27)18(4)9-7-8-17(3)12-24(29)30/h5-14,16,23H,15H2,1-4H3,(H,29,30)
InChIKeyTXJAWZLACMDRMT-UHFFFAOYSA-N
MW427.49 g/mol
LogP6.51
Rot. Bonds9

About 7-[2-(2,2-difluoroethoxy)-3-propan-2-yl-5-pyridin-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid

7-[2-(2,2-difluoroethoxy)-3-propan-2-yl-5-pyridin-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid (PubChem CID 85041146) has the molecular formula C25H27F2NO3 and a molecular weight of 427.49 g/mol. Its IUPAC name is 7-[2-(2,2-difluoroethoxy)-3-propan-2-yl-5-pyridin-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name7-[2-(2,2-difluoroethoxy)-3-propan-2-yl-5-pyridin-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid
PubChem CID85041146
Molecular FormulaC25H27F2NO3
Molecular Weight427.49 g/mol
Exact Mass427.20
IUPAC Name7-[2-(2,2-difluoroethoxy)-3-propan-2-yl-5-pyridin-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid
SMILESCC(C=CC=C(C)c1cc(-c2ccccn2)cc(C(C)C)c1OCC(F)F)=CC(=O)O
InChIInChI=1S/C25H27F2NO3/c1-16(2)20-13-19(22-10-5-6-11-28-22)14-21(25(20)31-15-23(26)27)18(4)9-7-8-17(3)12-24(29)30/h5-14,16,23H,15H2,1-4H3,(H,29,30)
InChIKeyTXJAWZLACMDRMT-UHFFFAOYSA-N
XLogP6.51
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.49
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Bisacodyl
CID 2391
US10155760, Example 126
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US10155760, Example 45
CID 118419778
US10155760, Example 37
CID 118420200
US10155760, Example 43
CID 118420203
US10155760, Example 50
CID 118429668
US10155760, Example 35
CID 118429827
Pyridine, 2-(4-ethoxyphenyl)-5-pentyl-
CID 3126242
2-(4-Methoxyphenyl)-5-pentylpyridine
CID 2058335
(E)-3-[3-(2-Butoxy-3,5-diisopropyl-phenyl)-1-methyl-1H-indol-5-yl]-but-2-enoic acid
CID 10225689
4-[2-[2-Phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]pyridine-2-carboxylic acid
CID 10310313
2-(4-Butoxyphenyl)pyridine
CID 11322128

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2,2-difluoroethoxy)-3-propan-2-yl-5-pyridin-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of 7-[2-(2,2-difluoroethoxy)-3-propan-2-yl-5-pyridin-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid (CID 85041146) is 7-[2-(2,2-difluoroethoxy)-3-propan-2-yl-5-pyridin-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for 7-[2-(2,2-difluoroethoxy)-3-propan-2-yl-5-pyridin-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for 7-[2-(2,2-difluoroethoxy)-3-propan-2-yl-5-pyridin-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid is CC(C=CC=C(C)c1cc(-c2ccccn2)cc(C(C)C)c1OCC(F)F)=CC(=O)O.
What is the InChIKey of 7-[2-(2,2-difluoroethoxy)-3-propan-2-yl-5-pyridin-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid?
The InChIKey is TXJAWZLACMDRMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2NO3/c1-16(2)20-13-19(22-10-5-6-11-28-22)14-21(25(20)31-15-23(26)27)18(4)9-7-8-17(3)12-24(29)30/h5-14,16,23H,15H2,1-4H3,(H,29,30).
What are the key properties of 7-[2-(2,2-difluoroethoxy)-3-propan-2-yl-5-pyridin-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid?
7-[2-(2,2-difluoroethoxy)-3-propan-2-yl-5-pyridin-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid has a molecular weight of 427.49 g/mol, XLogP of 6.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2,2-difluoroethoxy)-3-propan-2-yl-5-pyridin-2-ylphenyl]-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 85041146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).