[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-(4-propylphenyl)benzoate

C25H15F7O2 — CID 59246888

IUPAC[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-(4-propylphenyl)benzoate
SMILESCCCc1ccc(-c2cc(F)c(C(=O)Oc3cc(F)c(C#CC(F)(F)F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C25H15F7O2/c1-2-3-14-4-6-15(7-5-14)16-10-21(28)23(22(29)11-16)24(33)34-17-12-19(26)18(20(27)13-17)8-9-25(30,31)32/h4-7,10-13H,2-3H2,1H3
InChIKeyRCMDVACEHQEVIL-UHFFFAOYSA-N
MW480.38 g/mol
LogP7.00
Rot. Bonds5

About [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-(4-propylphenyl)benzoate

[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-(4-propylphenyl)benzoate (PubChem CID 59246888) has the molecular formula C25H15F7O2 and a molecular weight of 480.38 g/mol. Its IUPAC name is [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-(4-propylphenyl)benzoate.

Molecular Properties

Compound Name[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-(4-propylphenyl)benzoate
PubChem CID59246888
Molecular FormulaC25H15F7O2
Molecular Weight480.38 g/mol
Exact Mass480.10
IUPAC Name[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-(4-propylphenyl)benzoate
SMILESCCCc1ccc(-c2cc(F)c(C(=O)Oc3cc(F)c(C#CC(F)(F)F)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C25H15F7O2/c1-2-3-14-4-6-15(7-5-14)16-10-21(28)23(22(29)11-16)24(33)34-17-12-19(26)18(20(27)13-17)8-9-25(30,31)32/h4-7,10-13H,2-3H2,1H3
InChIKeyRCMDVACEHQEVIL-UHFFFAOYSA-N
XLogP7.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.38
LogP ≤ 57.00
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-(4-propylphenyl)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

5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247475
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[2-(4-propylphenyl)ethynyl]benzoate
CID 22886764
2-[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-5-(4-ethylphenyl)-1,3-difluorobenzene
CID 59246893
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl] 2-chloro-6-fluoro-4-(4-propylphenyl)benzoate
CID 59303977
2-[(3,5-difluoro-4-prop-1-ynylphenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 70955820
(4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane
CID 158281240
(3,5-difluoro-4-methylphenyl) 2,6-difluoro-4-(4-methylphenyl)benzoate
CID 58471578
[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
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-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-[(2R)-2-phenylpropyl]phenyl]benzoate
CID 58698206
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate
CID 20683350

Frequently Asked Questions

What is the IUPAC name of [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-(4-propylphenyl)benzoate?
The IUPAC name of [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-(4-propylphenyl)benzoate (CID 59246888) is [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-(4-propylphenyl)benzoate.
What is the SMILES notation for [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-(4-propylphenyl)benzoate?
The canonical SMILES for [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-(4-propylphenyl)benzoate is CCCc1ccc(-c2cc(F)c(C(=O)Oc3cc(F)c(C#CC(F)(F)F)c(F)c3)c(F)c2)cc1.
What is the InChIKey of [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-(4-propylphenyl)benzoate?
The InChIKey is RCMDVACEHQEVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F7O2/c1-2-3-14-4-6-15(7-5-14)16-10-21(28)23(22(29)11-16)24(33)34-17-12-19(26)18(20(27)13-17)8-9-25(30,31)32/h4-7,10-13H,2-3H2,1H3.
What are the key properties of [3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-(4-propylphenyl)benzoate?
[3,5-difluoro-4-(3,3,3-trifluoroprop-1-ynyl)phenyl] 2,6-difluoro-4-(4-propylphenyl)benzoate has a molecular weight of 480.38 g/mol, XLogP of 7.00, 5 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-(4-propylphenyl)benzoate is sourced from PubChem (CID 59246888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).