2-[(3,5-difluoro-4-prop-1-ynylphenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene

C25H20F4O — CID 70955820

IUPAC2-[(3,5-difluoro-4-prop-1-ynylphenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
SMILESCC#Cc1c(F)cc(OCc2c(F)cc(-c3ccc(CCC)cc3)cc2F)cc1F
InChIInChI=1S/C25H20F4O/c1-3-5-16-7-9-17(10-8-16)18-11-22(26)21(23(27)12-18)15-30-19-13-24(28)20(6-4-2)25(29)14-19/h7-14H,3,5,15H2,1-2H3
InChIKeyCBFKJARVXUIDBE-UHFFFAOYSA-N
MW412.43 g/mol
LogP6.81
Rot. Bonds6

About 2-[(3,5-difluoro-4-prop-1-ynylphenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene

2-[(3,5-difluoro-4-prop-1-ynylphenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene (PubChem CID 70955820) has the molecular formula C25H20F4O and a molecular weight of 412.43 g/mol. Its IUPAC name is 2-[(3,5-difluoro-4-prop-1-ynylphenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene.

Molecular Properties

Compound Name2-[(3,5-difluoro-4-prop-1-ynylphenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
PubChem CID70955820
Molecular FormulaC25H20F4O
Molecular Weight412.43 g/mol
Exact Mass412.15
IUPAC Name2-[(3,5-difluoro-4-prop-1-ynylphenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
SMILESCC#Cc1c(F)cc(OCc2c(F)cc(-c3ccc(CCC)cc3)cc2F)cc1F
InChIInChI=1S/C25H20F4O/c1-3-5-16-7-9-17(10-8-16)18-11-22(26)21(23(27)12-18)15-30-19-13-24(28)20(6-4-2)25(29)14-19/h7-14H,3,5,15H2,1-2H3
InChIKeyCBFKJARVXUIDBE-UHFFFAOYSA-N
XLogP6.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.43
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(3,5-difluoro-4-prop-1-ynylphenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene 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
1,2,3-trifluoro-5-[[4-(4-propylphenyl)phenoxy]methyl]benzene
CID 90411734
5-(4-butylphenyl)-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)benzene
CID 59247475
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
CID 159989032
CID 159989032
1,3-difluoro-5-(4-propylphenyl)-2-(3,4,5-trifluorophenyl)benzene
CID 86196386
2-[chloro(difluoro)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654125
[4-[[2,6-difluoro-4-(4-propylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]phosphane
CID 130462382
1-fluoro-2,3-dimethyl-5-(4-propylphenyl)benzene
CID 143260820
2-fluoro-1-methyl-4-[4-(4-propylphenyl)phenyl]benzene
CID 59933450
2,6-difluoro-4-(4-propylphenyl)benzaldehyde
CID 22561373
5-[4-[7-[4-(3,5-difluoro-4-pentylphenyl)phenyl]heptyl]phenyl]-1,3-difluoro-2-pentylbenzene
CID 121343129

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-difluoro-4-prop-1-ynylphenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene?
The IUPAC name of 2-[(3,5-difluoro-4-prop-1-ynylphenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene (CID 70955820) is 2-[(3,5-difluoro-4-prop-1-ynylphenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene.
What is the SMILES notation for 2-[(3,5-difluoro-4-prop-1-ynylphenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene?
The canonical SMILES for 2-[(3,5-difluoro-4-prop-1-ynylphenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene is CC#Cc1c(F)cc(OCc2c(F)cc(-c3ccc(CCC)cc3)cc2F)cc1F.
What is the InChIKey of 2-[(3,5-difluoro-4-prop-1-ynylphenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene?
The InChIKey is CBFKJARVXUIDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4O/c1-3-5-16-7-9-17(10-8-16)18-11-22(26)21(23(27)12-18)15-30-19-13-24(28)20(6-4-2)25(29)14-19/h7-14H,3,5,15H2,1-2H3.
What are the key properties of 2-[(3,5-difluoro-4-prop-1-ynylphenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene?
2-[(3,5-difluoro-4-prop-1-ynylphenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene has a molecular weight of 412.43 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluoro-4-prop-1-ynylphenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene is sourced from PubChem (CID 70955820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).