2-[[3,5-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(2-fluoro-4-methylphenyl)ethynyl]benzene

C29H23F7O — CID 20705648

IUPAC2-[[3,5-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(2-fluoro-4-methylphenyl)ethynyl]benzene
SMILESCc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3cc(F)c(C4CCC(C)CC4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C29H23F7O/c1-16-3-8-20(9-4-16)27-23(31)14-21(15-24(27)32)37-29(35,36)28-25(33)12-18(13-26(28)34)6-10-19-7-5-17(2)11-22(19)30/h5,7,11-16,20H,3-4,8-9H2,1-2H3
InChIKeyZEKHZQWPJMEJQP-UHFFFAOYSA-N
MW520.49 g/mol
LogP8.51
Rot. Bonds4

About 2-[[3,5-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(2-fluoro-4-methylphenyl)ethynyl]benzene

2-[[3,5-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(2-fluoro-4-methylphenyl)ethynyl]benzene (PubChem CID 20705648) has the molecular formula C29H23F7O and a molecular weight of 520.49 g/mol. Its IUPAC name is 2-[[3,5-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(2-fluoro-4-methylphenyl)ethynyl]benzene.

Molecular Properties

Compound Name2-[[3,5-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(2-fluoro-4-methylphenyl)ethynyl]benzene
PubChem CID20705648
Molecular FormulaC29H23F7O
Molecular Weight520.49 g/mol
Exact Mass520.16
IUPAC Name2-[[3,5-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(2-fluoro-4-methylphenyl)ethynyl]benzene
SMILESCc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3cc(F)c(C4CCC(C)CC4)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C29H23F7O/c1-16-3-8-20(9-4-16)27-23(31)14-21(15-24(27)32)37-29(35,36)28-25(33)12-18(13-26(28)34)6-10-19-7-5-17(2)11-22(19)30/h5,7,11-16,20H,3-4,8-9H2,1-2H3
InChIKeyZEKHZQWPJMEJQP-UHFFFAOYSA-N
XLogP8.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.49
LogP ≤ 58.51
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-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(2-fluoro-4-methylphenyl)ethynyl]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

5-[2-[4-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-fluorophenyl]ethynyl]-2-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129036882
5-[2-(4-butoxy-2-fluorophenyl)ethynyl]-2-[[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129036823
2-[(3,4-difluorophenoxy)-difluoromethyl]-1,3-difluoro-5-(4-methylcyclohexyl)benzene
CID 21049697
2-[[3,5-difluoro-4-[2-(4-methylcyclohexyl)ethyl]phenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
CID 20705646
5-butoxy-2-[[4-[2-[3,5-difluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129037576
2-[difluoro-[3-fluoro-5-methyl-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-1,3-difluoro-5-(2-fluoro-4-methylphenyl)benzene
CID 162612873
5-butoxy-2-[[4-[2-[4-[2-[3,5-difluoro-4-(trifluoromethyl)phenyl]ethynyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenoxy]-difluoromethyl]-1,3-difluorobenzene
CID 129036449
2-[2-[4-[2-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]ethynyl]-3-fluorophenyl]ethynyl]-1,3-difluoro-5-pentylbenzene
CID 129036965
5-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 129037327
2-[difluoro-[3-fluoro-4-[2-(3,4,5-trifluorophenyl)ethynyl]phenoxy]methyl]-5-(4-ethoxyphenyl)-1,3-difluorobenzene
CID 129036487
1-chloro-5-[[2,6-difluoro-4-[2-[2-fluoro-4-[2-(2-fluoro-4-pentylphenyl)ethynyl]phenyl]ethynyl]phenyl]-difluoromethoxy]-3-fluoro-2-(trifluoromethyl)benzene
CID 129036890
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-(2-fluoro-4-pentylphenyl)ethynyl]benzene
CID 129036603

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(2-fluoro-4-methylphenyl)ethynyl]benzene?
The IUPAC name of 2-[[3,5-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(2-fluoro-4-methylphenyl)ethynyl]benzene (CID 20705648) is 2-[[3,5-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(2-fluoro-4-methylphenyl)ethynyl]benzene.
What is the SMILES notation for 2-[[3,5-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(2-fluoro-4-methylphenyl)ethynyl]benzene?
The canonical SMILES for 2-[[3,5-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(2-fluoro-4-methylphenyl)ethynyl]benzene is Cc1ccc(C#Cc2cc(F)c(C(F)(F)Oc3cc(F)c(C4CCC(C)CC4)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of 2-[[3,5-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(2-fluoro-4-methylphenyl)ethynyl]benzene?
The InChIKey is ZEKHZQWPJMEJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F7O/c1-16-3-8-20(9-4-16)27-23(31)14-21(15-24(27)32)37-29(35,36)28-25(33)12-18(13-26(28)34)6-10-19-7-5-17(2)11-22(19)30/h5,7,11-16,20H,3-4,8-9H2,1-2H3.
What are the key properties of 2-[[3,5-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(2-fluoro-4-methylphenyl)ethynyl]benzene?
2-[[3,5-difluoro-4-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(2-fluoro-4-methylphenyl)ethynyl]benzene has a molecular weight of 520.49 g/mol, XLogP of 8.51, 4 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-(4-methylcyclohexyl)phenoxy]-difluoromethyl]-1,3-difluoro-5-[2-(2-fluoro-4-methylphenyl)ethynyl]benzene is sourced from PubChem (CID 20705648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).