2-(difluoromethoxy)-1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]naphthalene

C30H30F4O — CID 139855353

IUPAC2-(difluoromethoxy)-1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]naphthalene
SMILESCCCCCC1CCC(C#Cc2ccc(-c3ccc4c(F)c(OC(F)F)ccc4c3)c(F)c2)CC1
InChIInChI=1S/C30H30F4O/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-15-25(27(31)18-22)23-13-16-26-24(19-23)14-17-28(29(26)32)35-30(33)34/h12-21,30H,2-9H2,1H3
InChIKeySISHOBLVYVWOMN-UHFFFAOYSA-N
MW482.56 g/mol
LogP9.12
Rot. Bonds7

About 2-(difluoromethoxy)-1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]naphthalene

2-(difluoromethoxy)-1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]naphthalene (PubChem CID 139855353) has the molecular formula C30H30F4O and a molecular weight of 482.56 g/mol. Its IUPAC name is 2-(difluoromethoxy)-1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]naphthalene.

Molecular Properties

Compound Name2-(difluoromethoxy)-1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]naphthalene
PubChem CID139855353
Molecular FormulaC30H30F4O
Molecular Weight482.56 g/mol
Exact Mass482.22
IUPAC Name2-(difluoromethoxy)-1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]naphthalene
SMILESCCCCCC1CCC(C#Cc2ccc(-c3ccc4c(F)c(OC(F)F)ccc4c3)c(F)c2)CC1
InChIInChI=1S/C30H30F4O/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-15-25(27(31)18-22)23-13-16-26-24(19-23)14-17-28(29(26)32)35-30(33)34/h12-21,30H,2-9H2,1H3
InChIKeySISHOBLVYVWOMN-UHFFFAOYSA-N
XLogP9.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855938
2-(difluoromethoxy)-6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoronaphthalene
CID 139856248
1-(4-butylphenyl)-2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 57113325
6-[2-(4-butylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoronaphthalene
CID 139851027
6-[4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorophenyl]-1,3-difluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139855768
[2,6-difluoro-4-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]phenyl] thiocyanate
CID 167217972
1-(4-butylphenyl)-4-[2-(4-ethylcyclohexyl)ethynyl]-2-fluorobenzene;1-(4-butylphenyl)-2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzene
CID 70382319
6-[4-[2-(4-ethylcyclohexyl)ethynyl]phenyl]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139856368
2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethynyl]-1-fluoro-6-(4-hexylcyclohexyl)naphthalene
CID 139851594
6-[(6R,8aR)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(difluoromethoxy)-1-fluoronaphthalene
CID 20808319
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 19984872

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]naphthalene?
The IUPAC name of 2-(difluoromethoxy)-1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]naphthalene (CID 139855353) is 2-(difluoromethoxy)-1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]naphthalene.
What is the SMILES notation for 2-(difluoromethoxy)-1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]naphthalene?
The canonical SMILES for 2-(difluoromethoxy)-1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]naphthalene is CCCCCC1CCC(C#Cc2ccc(-c3ccc4c(F)c(OC(F)F)ccc4c3)c(F)c2)CC1.
What is the InChIKey of 2-(difluoromethoxy)-1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]naphthalene?
The InChIKey is SISHOBLVYVWOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4O/c1-2-3-4-5-20-6-8-21(9-7-20)10-11-22-12-15-25(27(31)18-22)23-13-16-26-24(19-23)14-17-28(29(26)32)35-30(33)34/h12-21,30H,2-9H2,1H3.
What are the key properties of 2-(difluoromethoxy)-1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]naphthalene?
2-(difluoromethoxy)-1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]naphthalene has a molecular weight of 482.56 g/mol, XLogP of 9.12, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-1-fluoro-6-[2-fluoro-4-[2-(4-pentylcyclohexyl)ethynyl]phenyl]naphthalene is sourced from PubChem (CID 139855353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).