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

C31H37F3O2 — CID 139875551

IUPAC2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene
SMILESCOCCCC1CCC(CCc2ccc3c(F)c(CCc4ccc(OC(F)F)cc4)ccc3c2)CC1
InChIInChI=1S/C31H37F3O2/c1-35-20-2-3-22-4-6-23(7-5-22)8-9-25-13-19-29-27(21-25)16-15-26(30(29)32)14-10-24-11-17-28(18-12-24)36-31(33)34/h11-13,15-19,21-23,31H,2-10,14,20H2,1H3
InChIKeyMRLBXNHMZGOHCY-UHFFFAOYSA-N
MW498.63 g/mol
LogP8.53
Rot. Bonds12

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

2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene (PubChem CID 139875551) has the molecular formula C31H37F3O2 and a molecular weight of 498.63 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene
PubChem CID139875551
Molecular FormulaC31H37F3O2
Molecular Weight498.63 g/mol
Exact Mass498.27
IUPAC Name2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene
SMILESCOCCCC1CCC(CCc2ccc3c(F)c(CCc4ccc(OC(F)F)cc4)ccc3c2)CC1
InChIInChI=1S/C31H37F3O2/c1-35-20-2-3-22-4-6-23(7-5-22)8-9-25-13-19-29-27(21-25)16-15-26(30(29)32)14-10-24-11-17-28(18-12-24)36-31(33)34/h11-13,15-19,21-23,31H,2-10,14,20H2,1H3
InChIKeyMRLBXNHMZGOHCY-UHFFFAOYSA-N
XLogP8.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.63
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871006
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene
CID 139871434
1-fluoro-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene
CID 139871903
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(4-pentylcyclohexyl)naphthalene
CID 139870936
4-[2-[1-fluoro-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalen-2-yl]ethyl]benzonitrile
CID 139875006
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-[2-fluoro-4-(methoxymethyl)phenyl]ethyl]naphthalene
CID 139871216
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[4-(2-methoxyethyl)phenyl]naphthalene
CID 139874733
2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoro-6-[2-[2-fluoro-4-(3-methoxypropyl)phenyl]ethyl]naphthalene
CID 139870781
1-fluoro-2-[2-(4-fluorophenyl)ethyl]-6-[2-(4-pentylcyclohexyl)ethyl]naphthalene
CID 139873920
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[4-(2-methoxyethyl)cyclohexyl]naphthalene
CID 139873212
1-fluoro-2-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6-[2-[4-(2-methoxyethyl)cyclohexyl]ethyl]naphthalene
CID 139873435
6-[2-(4-but-3-enylcyclohexyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene
CID 139874142

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene?
The IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene (CID 139875551) is 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene is COCCCC1CCC(CCc2ccc3c(F)c(CCc4ccc(OC(F)F)cc4)ccc3c2)CC1.
What is the InChIKey of 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene?
The InChIKey is MRLBXNHMZGOHCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3O2/c1-35-20-2-3-22-4-6-23(7-5-22)8-9-25-13-19-29-27(21-25)16-15-26(30(29)32)14-10-24-11-17-28(18-12-24)36-31(33)34/h11-13,15-19,21-23,31H,2-10,14,20H2,1H3.
What are the key properties of 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene?
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene has a molecular weight of 498.63 g/mol, XLogP of 8.53, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-[4-(3-methoxypropyl)cyclohexyl]ethyl]naphthalene is sourced from PubChem (CID 139875551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).