2-[4-[[4-[4-[(2E,4E)-5,6-difluorohepta-2,4,6-trien-3-yl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-methylpyridine;ethane

C36H35F6NO — CID 143980055

IUPAC2-[4-[[4-[4-[(2E,4E)-5,6-difluorohepta-2,4,6-trien-3-yl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-methylpyridine;ethane
SMILESC=C(F)/C(F)=C\C(=C/C)c1ccc(-c2ccc(OC(F)(F)c3ccc(-c4ccc(C)cn4)cc3)cc2F)cc1F.CC.CC
InChIInChI=1S/C32H23F6NO.2C2H6/c1-4-21(15-28(34)20(3)33)26-12-8-23(16-29(26)35)27-13-11-25(17-30(27)36)40-32(37,38)24-9-6-22(7-10-24)31-14-5-19(2)18-39-31;2*1-2/h4-18H,3H2,1-2H3;2*1-2H3/b21-4+,28-15+;;
InChIKeyWAZKXCBIPIWWRU-LUPDWJHHSA-N
MW611.67 g/mol
LogP11.92
Rot. Bonds8

About 2-[4-[[4-[4-[(2E,4E)-5,6-difluorohepta-2,4,6-trien-3-yl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-methylpyridine;ethane

2-[4-[[4-[4-[(2E,4E)-5,6-difluorohepta-2,4,6-trien-3-yl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-methylpyridine;ethane (PubChem CID 143980055) has the molecular formula C36H35F6NO and a molecular weight of 611.67 g/mol. Its IUPAC name is 2-[4-[[4-[4-[(2E,4E)-5,6-difluorohepta-2,4,6-trien-3-yl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-methylpyridine;ethane.

Molecular Properties

Compound Name2-[4-[[4-[4-[(2E,4E)-5,6-difluorohepta-2,4,6-trien-3-yl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-methylpyridine;ethane
PubChem CID143980055
Molecular FormulaC36H35F6NO
Molecular Weight611.67 g/mol
Exact Mass611.26
IUPAC Name2-[4-[[4-[4-[(2E,4E)-5,6-difluorohepta-2,4,6-trien-3-yl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-methylpyridine;ethane
SMILESC=C(F)/C(F)=C\C(=C/C)c1ccc(-c2ccc(OC(F)(F)c3ccc(-c4ccc(C)cn4)cc3)cc2F)cc1F.CC.CC
InChIInChI=1S/C32H23F6NO.2C2H6/c1-4-21(15-28(34)20(3)33)26-12-8-23(16-29(26)35)27-13-11-25(17-30(27)36)40-32(37,38)24-9-6-22(7-10-24)31-14-5-19(2)18-39-31;2*1-2/h4-18H,3H2,1-2H3;2*1-2H3/b21-4+,28-15+;;
InChIKeyWAZKXCBIPIWWRU-LUPDWJHHSA-N
XLogP11.92
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.67
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[[4-[4-[(2E,4E)-5,6-difluorohepta-2,4,6-trien-3-yl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-methylpyridine;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[4-[[2,6-difluoro-4-(5-methyl-2-pyridinyl)phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorophenyl]-2,6-difluorophenol
CID 143980048
1-[4-[difluoro-(4-methylphenoxy)methyl]phenyl]-2-fluoro-4-(4-methylphenyl)benzene;ethane
CID 145331542
2-[4-[difluoro-[4-[3-fluoro-4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenyl]phenoxy]methyl]-3,5-difluorophenyl]-5-methylpyridine
CID 143980156
5-[4-[4-[4-[difluoro-(4-methylphenyl)methoxy]phenyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluoro-2-methylbenzene
CID 145464102
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-methylpyridine
CID 58090397
2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-methylpyridine
CID 90210819
2-[4-[(3,4-difluorophenoxy)-difluoromethyl]-3,5-difluorophenyl]-5-(4-methylphenyl)pyridine
CID 145497031
4-[difluoro-[4-(4-methylphenyl)phenyl]methoxy]-2-fluoro-1-methylbenzene
CID 21353267
2-[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-3-fluorophenyl]-5-methylpyrimidine;ethane
CID 143980133
5-but-3-enyl-2-[4-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-3,5-difluorophenyl]-3-fluorophenyl]pyridine
CID 58383679
5-[4-[[4-[4-(1,2-difluorobuta-1,3-dienyl)phenyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-1,3-difluoro-2-(trifluoromethoxy)benzene
CID 123383126
5-[difluoro-(4-methylphenyl)methoxy]-1,3-difluoro-2-methylbenzene
CID 21138604

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[4-[(2E,4E)-5,6-difluorohepta-2,4,6-trien-3-yl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-methylpyridine;ethane?
The IUPAC name of 2-[4-[[4-[4-[(2E,4E)-5,6-difluorohepta-2,4,6-trien-3-yl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-methylpyridine;ethane (CID 143980055) is 2-[4-[[4-[4-[(2E,4E)-5,6-difluorohepta-2,4,6-trien-3-yl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-methylpyridine;ethane.
What is the SMILES notation for 2-[4-[[4-[4-[(2E,4E)-5,6-difluorohepta-2,4,6-trien-3-yl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-methylpyridine;ethane?
The canonical SMILES for 2-[4-[[4-[4-[(2E,4E)-5,6-difluorohepta-2,4,6-trien-3-yl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-methylpyridine;ethane is C=C(F)/C(F)=C\C(=C/C)c1ccc(-c2ccc(OC(F)(F)c3ccc(-c4ccc(C)cn4)cc3)cc2F)cc1F.CC.CC.
What is the InChIKey of 2-[4-[[4-[4-[(2E,4E)-5,6-difluorohepta-2,4,6-trien-3-yl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-methylpyridine;ethane?
The InChIKey is WAZKXCBIPIWWRU-LUPDWJHHSA-N. The full InChI is InChI=1S/C32H23F6NO.2C2H6/c1-4-21(15-28(34)20(3)33)26-12-8-23(16-29(26)35)27-13-11-25(17-30(27)36)40-32(37,38)24-9-6-22(7-10-24)31-14-5-19(2)18-39-31;2*1-2/h4-18H,3H2,1-2H3;2*1-2H3/b21-4+,28-15+;;.
What are the key properties of 2-[4-[[4-[4-[(2E,4E)-5,6-difluorohepta-2,4,6-trien-3-yl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-methylpyridine;ethane?
2-[4-[[4-[4-[(2E,4E)-5,6-difluorohepta-2,4,6-trien-3-yl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-methylpyridine;ethane has a molecular weight of 611.67 g/mol, XLogP of 11.92, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[4-[(2E,4E)-5,6-difluorohepta-2,4,6-trien-3-yl]-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]phenyl]-5-methylpyridine;ethane is sourced from PubChem (CID 143980055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).