1,2-difluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]ethynyl]naphthalene

C28H27F3O — CID 139859357

IUPAC1,2-difluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]ethynyl]naphthalene
SMILESCOCCCC1CCC(c2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)CC1
InChIInChI=1S/C28H27F3O/c1-32-16-2-3-19-4-8-21(9-5-19)23-12-11-22(27(30)18-23)10-6-20-7-14-25-24(17-20)13-15-26(29)28(25)31/h7,11-15,17-19,21H,2-5,8-9,16H2,1H3
InChIKeyQQNDXWDKTGWSOI-UHFFFAOYSA-N
MW436.52 g/mol
LogP7.36
Rot. Bonds5

About 1,2-difluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]ethynyl]naphthalene

1,2-difluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]ethynyl]naphthalene (PubChem CID 139859357) has the molecular formula C28H27F3O and a molecular weight of 436.52 g/mol. Its IUPAC name is 1,2-difluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name1,2-difluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]ethynyl]naphthalene
PubChem CID139859357
Molecular FormulaC28H27F3O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC Name1,2-difluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]ethynyl]naphthalene
SMILESCOCCCC1CCC(c2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)CC1
InChIInChI=1S/C28H27F3O/c1-32-16-2-3-19-4-8-21(9-5-19)23-12-11-22(27(30)18-23)10-6-20-7-14-25-24(17-20)13-15-26(29)28(25)31/h7,11-15,17-19,21H,2-5,8-9,16H2,1H3
InChIKeyQQNDXWDKTGWSOI-UHFFFAOYSA-N
XLogP7.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 57.36
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

1,2-difluoro-6-[2-[2-fluoro-4-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene
CID 139858980
1,2-difluoro-6-[2-[2-fluoro-4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139857527
6-[2-[4-(4-butylcyclohexyl)-2-fluorophenyl]ethynyl]-1,2,3-trifluoronaphthalene
CID 139859513
1,2-difluoro-6-[2-[2,3,5-trifluoro-4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139854648
6-[2-[2,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858345
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-6-(4-hexylcyclohexyl)naphthalene
CID 139851371
2-fluoro-1-[2-[4-(6-methoxyhexoxy)phenyl]ethynyl]-4-(4-prop-2-enylcyclohexyl)benzene
CID 90049395
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
6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858313
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-(4-ethylcyclohexyl)-1-fluoronaphthalene
CID 139851363
1-fluoro-2-methyl-6-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]naphthalene
CID 139875825

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 1,2-difluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]ethynyl]naphthalene (CID 139859357) is 1,2-difluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 1,2-difluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 1,2-difluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]ethynyl]naphthalene is COCCCC1CCC(c2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)CC1.
What is the InChIKey of 1,2-difluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]ethynyl]naphthalene?
The InChIKey is QQNDXWDKTGWSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3O/c1-32-16-2-3-19-4-8-21(9-5-19)23-12-11-22(27(30)18-23)10-6-20-7-14-25-24(17-20)13-15-26(29)28(25)31/h7,11-15,17-19,21H,2-5,8-9,16H2,1H3.
What are the key properties of 1,2-difluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]ethynyl]naphthalene?
1,2-difluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]ethynyl]naphthalene has a molecular weight of 436.52 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-6-[2-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139859357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).