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

C30H31F3O — CID 139858980

IUPAC1,2-difluoro-6-[2-[2-fluoro-4-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene
SMILESCOCCCC1CCC(CCc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)CC1
InChIInChI=1S/C30H31F3O/c1-34-18-2-3-21-4-6-22(7-5-21)8-9-24-11-14-25(29(32)20-24)13-10-23-12-16-27-26(19-23)15-17-28(31)30(27)33/h11-12,14-17,19-22H,2-9,18H2,1H3
InChIKeyOTPAICPTNSLESP-UHFFFAOYSA-N
MW464.57 g/mol
LogP7.82
Rot. Bonds7

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

1,2-difluoro-6-[2-[2-fluoro-4-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene (PubChem CID 139858980) has the molecular formula C30H31F3O and a molecular weight of 464.57 g/mol. Its IUPAC name is 1,2-difluoro-6-[2-[2-fluoro-4-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene.

Molecular Properties

Compound Name1,2-difluoro-6-[2-[2-fluoro-4-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene
PubChem CID139858980
Molecular FormulaC30H31F3O
Molecular Weight464.57 g/mol
Exact Mass464.23
IUPAC Name1,2-difluoro-6-[2-[2-fluoro-4-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene
SMILESCOCCCC1CCC(CCc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)CC1
InChIInChI=1S/C30H31F3O/c1-34-18-2-3-21-4-6-22(7-5-21)8-9-24-11-14-25(29(32)20-24)13-10-23-12-16-27-26(19-23)15-17-28(31)30(27)33/h11-12,14-17,19-22H,2-9,18H2,1H3
InChIKeyOTPAICPTNSLESP-UHFFFAOYSA-N
XLogP7.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 57.82
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-[4-(3-methoxypropyl)cyclohexyl]phenyl]ethynyl]naphthalene
CID 139859357
6-[2-[4-[2-(4-butylcyclohexyl)ethyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139858313
6-[2-(4-butyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847324
1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871006
6-[2-[4-[2-(4-ethyl-2-fluorophenyl)ethynyl]phenyl]ethynyl]-1,2-difluoronaphthalene
CID 139857447
6-[2-(4-butylcyclohexyl)ethyl]-1-fluoro-2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]naphthalene
CID 139850828
2-[2-(4-ethylphenyl)ethynyl]-1-fluoro-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139876297
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-1-fluoro-6-[2-(4-heptylcyclohexyl)ethyl]naphthalene
CID 139851301
6-[2-(4-butylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethynyl]-1-fluoronaphthalene
CID 139851027
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139850972
6-[2-(4-but-3-enyl-2-fluorophenyl)ethynyl]-1,2-difluoronaphthalene
CID 139847113
2-[2-(4-chloro-3-fluorophenyl)ethynyl]-6-[2-(4-ethylcyclohexyl)ethyl]-1-fluoronaphthalene
CID 139850950

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-6-[2-[2-fluoro-4-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene?
The IUPAC name of 1,2-difluoro-6-[2-[2-fluoro-4-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene (CID 139858980) is 1,2-difluoro-6-[2-[2-fluoro-4-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene.
What is the SMILES notation for 1,2-difluoro-6-[2-[2-fluoro-4-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene?
The canonical SMILES for 1,2-difluoro-6-[2-[2-fluoro-4-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene is COCCCC1CCC(CCc2ccc(C#Cc3ccc4c(F)c(F)ccc4c3)c(F)c2)CC1.
What is the InChIKey of 1,2-difluoro-6-[2-[2-fluoro-4-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene?
The InChIKey is OTPAICPTNSLESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3O/c1-34-18-2-3-21-4-6-22(7-5-21)8-9-24-11-14-25(29(32)20-24)13-10-23-12-16-27-26(19-23)15-17-28(31)30(27)33/h11-12,14-17,19-22H,2-9,18H2,1H3.
What are the key properties of 1,2-difluoro-6-[2-[2-fluoro-4-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene?
1,2-difluoro-6-[2-[2-fluoro-4-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene has a molecular weight of 464.57 g/mol, XLogP of 7.82, 7 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-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]phenyl]ethynyl]naphthalene is sourced from PubChem (CID 139858980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).