[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-[2-fluoro-4-[6-methyl-4-[(2R)-pentan-2-yl]cyclohexa-2,4-dien-1-yl]phenyl]benzoate

C34H26F8O2 — CID 163716212

IUPAC[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-[2-fluoro-4-[6-methyl-4-[(2R)-pentan-2-yl]cyclohexa-2,4-dien-1-yl]phenyl]benzoate
SMILESCCC[C@@H](C)C1=CC(C)C(c2ccc(-c3cc(F)c(C(=O)Oc4cc(F)c(C#CC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)C=C1
InChIInChI=1S/C34H26F8O2/c1-4-5-18(2)20-6-8-24(19(3)12-20)21-7-9-25(27(35)13-21)22-14-30(38)32(31(39)15-22)33(43)44-23-16-28(36)26(29(37)17-23)10-11-34(40,41)42/h6-9,12-19,24H,4-5H2,1-3H3/t18-,19?,24?/m1/s1
InChIKeyKNOMOBORMWRQPI-JNDNBTNTSA-N
MW618.56 g/mol
LogP9.83
Rot. Bonds7

About [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-[2-fluoro-4-[6-methyl-4-[(2R)-pentan-2-yl]cyclohexa-2,4-dien-1-yl]phenyl]benzoate

[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-[2-fluoro-4-[6-methyl-4-[(2R)-pentan-2-yl]cyclohexa-2,4-dien-1-yl]phenyl]benzoate (PubChem CID 163716212) has the molecular formula C34H26F8O2 and a molecular weight of 618.56 g/mol. Its IUPAC name is [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-[2-fluoro-4-[6-methyl-4-[(2R)-pentan-2-yl]cyclohexa-2,4-dien-1-yl]phenyl]benzoate.

Molecular Properties

Compound Name[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-[2-fluoro-4-[6-methyl-4-[(2R)-pentan-2-yl]cyclohexa-2,4-dien-1-yl]phenyl]benzoate
PubChem CID163716212
Molecular FormulaC34H26F8O2
Molecular Weight618.56 g/mol
Exact Mass618.18
IUPAC Name[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-[2-fluoro-4-[6-methyl-4-[(2R)-pentan-2-yl]cyclohexa-2,4-dien-1-yl]phenyl]benzoate
SMILESCCC[C@@H](C)C1=CC(C)C(c2ccc(-c3cc(F)c(C(=O)Oc4cc(F)c(C#CC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)C=C1
InChIInChI=1S/C34H26F8O2/c1-4-5-18(2)20-6-8-24(19(3)12-20)21-7-9-25(27(35)13-21)22-14-30(38)32(31(39)15-22)33(43)44-23-16-28(36)26(29(37)17-23)10-11-34(40,41)42/h6-9,12-19,24H,4-5H2,1-3H3/t18-,19?,24?/m1/s1
InChIKeyKNOMOBORMWRQPI-JNDNBTNTSA-N
XLogP9.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.56
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-[2-fluoro-4-[6-methyl-4-[(2R)-pentan-2-yl]cyclohexa-2,4-dien-1-yl]phenyl]benzoate 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

[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-(4-propylphenyl)benzoate
CID 59246888
2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethyl-2-fluorophenyl)-1,3-difluorobenzene
CID 59247102
[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 59246870
5-[4-[1,1-difluoro-3-(4-pentylcyclohexyl)propoxy]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247597
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-fluoro-4-[4-(4-pentyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclohexyl]phenyl]benzoate
CID 88990953
2-[2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]ethynyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene
CID 59247441
[4-(3,4-difluorophenyl)-3-fluorophenyl] 2,6-difluoro-4-[2-fluoro-4-[5-(propoxymethyl)oxan-2-yl]phenyl]benzoate
CID 122500565
[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 59246749
[4-(2,6-difluoro-4-propoxybenzoyl)oxyphenyl] 2,6-difluoro-4-propoxybenzoate
CID 102521110
5-[4-[2-[4-(4-ethylphenyl)-2-fluorophenyl]ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247255
(4-cyano-3,5-difluorophenyl) 4-(5-ethyl-1,3-dioxan-2-yl)-2,6-difluorobenzoate
CID 162747215
1,3-difluoro-5-[2-fluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 89134900

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-[2-fluoro-4-[6-methyl-4-[(2R)-pentan-2-yl]cyclohexa-2,4-dien-1-yl]phenyl]benzoate?
The IUPAC name of [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-[2-fluoro-4-[6-methyl-4-[(2R)-pentan-2-yl]cyclohexa-2,4-dien-1-yl]phenyl]benzoate (CID 163716212) is [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-[2-fluoro-4-[6-methyl-4-[(2R)-pentan-2-yl]cyclohexa-2,4-dien-1-yl]phenyl]benzoate.
What is the SMILES notation for [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-[2-fluoro-4-[6-methyl-4-[(2R)-pentan-2-yl]cyclohexa-2,4-dien-1-yl]phenyl]benzoate?
The canonical SMILES for [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-[2-fluoro-4-[6-methyl-4-[(2R)-pentan-2-yl]cyclohexa-2,4-dien-1-yl]phenyl]benzoate is CCC[C@@H](C)C1=CC(C)C(c2ccc(-c3cc(F)c(C(=O)Oc4cc(F)c(C#CC(F)(F)F)c(F)c4)c(F)c3)c(F)c2)C=C1.
What is the InChIKey of [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-[2-fluoro-4-[6-methyl-4-[(2R)-pentan-2-yl]cyclohexa-2,4-dien-1-yl]phenyl]benzoate?
The InChIKey is KNOMOBORMWRQPI-JNDNBTNTSA-N. The full InChI is InChI=1S/C34H26F8O2/c1-4-5-18(2)20-6-8-24(19(3)12-20)21-7-9-25(27(35)13-21)22-14-30(38)32(31(39)15-22)33(43)44-23-16-28(36)26(29(37)17-23)10-11-34(40,41)42/h6-9,12-19,24H,4-5H2,1-3H3/t18-,19?,24?/m1/s1.
What are the key properties of [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-[2-fluoro-4-[6-methyl-4-[(2R)-pentan-2-yl]cyclohexa-2,4-dien-1-yl]phenyl]benzoate?
[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-[2-fluoro-4-[6-methyl-4-[(2R)-pentan-2-yl]cyclohexa-2,4-dien-1-yl]phenyl]benzoate has a molecular weight of 618.56 g/mol, XLogP of 9.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-[2-fluoro-4-[6-methyl-4-[(2R)-pentan-2-yl]cyclohexa-2,4-dien-1-yl]phenyl]benzoate is sourced from PubChem (CID 163716212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).