2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene

C27H24F4O — CID 139851428

IUPAC2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene
SMILESCCC1CCC(c2ccc3c(F)c(C#Cc4ccc(OC(F)F)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C27H24F4O/c1-2-17-3-7-19(8-4-17)21-12-13-23-22(16-21)11-10-20(26(23)29)9-5-18-6-14-25(24(28)15-18)32-27(30)31/h6,10-17,19,27H,2-4,7-8H2,1H3
InChIKeyKDZIOTMMUDALGU-UHFFFAOYSA-N
MW440.48 g/mol
LogP7.80
Rot. Bonds4

About 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene

2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene (PubChem CID 139851428) has the molecular formula C27H24F4O and a molecular weight of 440.48 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene
PubChem CID139851428
Molecular FormulaC27H24F4O
Molecular Weight440.48 g/mol
Exact Mass440.18
IUPAC Name2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene
SMILESCCC1CCC(c2ccc3c(F)c(C#Cc4ccc(OC(F)F)c(F)c4)ccc3c2)CC1
InChIInChI=1S/C27H24F4O/c1-2-17-3-7-19(8-4-17)21-12-13-23-22(16-21)11-10-20(26(23)29)9-5-18-6-14-25(24(28)15-18)32-27(30)31/h6,10-17,19,27H,2-4,7-8H2,1H3
InChIKeyKDZIOTMMUDALGU-UHFFFAOYSA-N
XLogP7.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.48
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene 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

2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene
CID 139851363
2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139851594
6-[2-(4-butylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoronaphthalene
CID 139851027
4-[2-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2,6-difluorobenzonitrile
CID 139850984
6-(4-ethylcyclohexyl)-1-fluoro-2-[2-[4-(trifluoromethoxy)phenyl]ethynyl]naphthalene
CID 139851303
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139850385
2-[2-(4-chloro-3,5-difluorophenyl)ethynyl]-1-fluoro-6-(4-propylcyclohexyl)naphthalene
CID 139851021
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene
CID 139851371
4-[2-[6-(4-but-3-enylcyclohexyl)-1-fluoronaphthalen-2-yl]ethynyl]-2-fluorobenzonitrile
CID 139851298
4-[6-(4-ethylcyclohexyl)-1-fluoronaphthalen-2-yl]-2-fluorobenzonitrile
CID 139823028
2-[2-(4-butylphenyl)ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139877114
1-fluoro-6-(4-heptylcyclohexyl)-2-[2-[4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 139851400

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene?
The IUPAC name of 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene (CID 139851428) is 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene is CCC1CCC(c2ccc3c(F)c(C#Cc4ccc(OC(F)F)c(F)c4)ccc3c2)CC1.
What is the InChIKey of 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene?
The InChIKey is KDZIOTMMUDALGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4O/c1-2-17-3-7-19(8-4-17)21-12-13-23-22(16-21)11-10-20(26(23)29)9-5-18-6-14-25(24(28)15-18)32-27(30)31/h6,10-17,19,27H,2-4,7-8H2,1H3.
What are the key properties of 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene?
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene has a molecular weight of 440.48 g/mol, XLogP of 7.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene is sourced from PubChem (CID 139851428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).