2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-(4-hexylphenyl)naphthalene

C31H30F4O — CID 139875090

IUPAC2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-(4-hexylphenyl)naphthalene
SMILESCCCCCCc1ccc(-c2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C31H30F4O/c1-2-3-4-5-6-21-7-11-23(12-8-21)25-16-17-27-26(20-25)15-14-24(30(27)33)13-9-22-10-18-29(28(32)19-22)36-31(34)35/h7-8,10-12,14-20,31H,2-6,9,13H2,1H3
InChIKeyUAAJDMXBFJZESW-UHFFFAOYSA-N
MW494.57 g/mol
LogP9.29
Rot. Bonds11

About 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-(4-hexylphenyl)naphthalene

2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-(4-hexylphenyl)naphthalene (PubChem CID 139875090) has the molecular formula C31H30F4O and a molecular weight of 494.57 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-(4-hexylphenyl)naphthalene.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-(4-hexylphenyl)naphthalene
PubChem CID139875090
Molecular FormulaC31H30F4O
Molecular Weight494.57 g/mol
Exact Mass494.22
IUPAC Name2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-(4-hexylphenyl)naphthalene
SMILESCCCCCCc1ccc(-c2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C31H30F4O/c1-2-3-4-5-6-21-7-11-23(12-8-21)25-16-17-27-26(20-25)15-14-24(30(27)33)13-9-22-10-18-29(28(32)19-22)36-31(34)35/h7-8,10-12,14-20,31H,2-6,9,13H2,1H3
InChIKeyUAAJDMXBFJZESW-UHFFFAOYSA-N
XLogP9.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.57
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
CID 139875231
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]naphthalene
CID 139874649
6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene
CID 139872902
6-(2,6-difluoro-4-hexoxyphenyl)-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene
CID 139870950
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
CID 139871004
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalene
CID 139872431
6-(2,6-difluoro-4-heptylphenyl)-2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene
CID 139873860
5-butyl-2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]pyrimidine
CID 139874547
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-propylphenyl)ethyl]naphthalene
CID 139873908
6-(4-butylphenyl)-1-fluoro-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871424
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-6-[2,6-difluoro-4-(methoxymethyl)phenyl]-1-fluoronaphthalene
CID 139870997
2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-(3-methoxypropyl)pyrimidine
CID 139871136

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-(4-hexylphenyl)naphthalene?
The IUPAC name of 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-(4-hexylphenyl)naphthalene (CID 139875090) is 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-(4-hexylphenyl)naphthalene.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-(4-hexylphenyl)naphthalene?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-(4-hexylphenyl)naphthalene is CCCCCCc1ccc(-c2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)cc1.
What is the InChIKey of 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-(4-hexylphenyl)naphthalene?
The InChIKey is UAAJDMXBFJZESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4O/c1-2-3-4-5-6-21-7-11-23(12-8-21)25-16-17-27-26(20-25)15-14-24(30(27)33)13-9-22-10-18-29(28(32)19-22)36-31(34)35/h7-8,10-12,14-20,31H,2-6,9,13H2,1H3.
What are the key properties of 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-(4-hexylphenyl)naphthalene?
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-(4-hexylphenyl)naphthalene has a molecular weight of 494.57 g/mol, XLogP of 9.29, 11 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]ethyl]-1-fluoro-6-(4-hexylphenyl)naphthalene is sourced from PubChem (CID 139875090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).