6-(2,6-difluoro-4-heptylphenyl)-2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene

C32H31F5O — CID 139873860

IUPAC6-(2,6-difluoro-4-heptylphenyl)-2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene
SMILESCCCCCCCc1cc(F)c(-c2ccc3c(F)c(CCc4ccc(OC(F)F)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C32H31F5O/c1-2-3-4-5-6-7-22-18-28(33)30(29(34)19-22)25-14-17-27-24(20-25)13-12-23(31(27)35)11-8-21-9-15-26(16-10-21)38-32(36)37/h9-10,12-20,32H,2-8,11H2,1H3
InChIKeyIWYZFCKKQFMEPB-UHFFFAOYSA-N
MW526.59 g/mol
LogP9.82
Rot. Bonds12

About 6-(2,6-difluoro-4-heptylphenyl)-2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene

6-(2,6-difluoro-4-heptylphenyl)-2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene (PubChem CID 139873860) has the molecular formula C32H31F5O and a molecular weight of 526.59 g/mol. Its IUPAC name is 6-(2,6-difluoro-4-heptylphenyl)-2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene.

Molecular Properties

Compound Name6-(2,6-difluoro-4-heptylphenyl)-2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene
PubChem CID139873860
Molecular FormulaC32H31F5O
Molecular Weight526.59 g/mol
Exact Mass526.23
IUPAC Name6-(2,6-difluoro-4-heptylphenyl)-2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene
SMILESCCCCCCCc1cc(F)c(-c2ccc3c(F)c(CCc4ccc(OC(F)F)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C32H31F5O/c1-2-3-4-5-6-7-22-18-28(33)30(29(34)19-22)25-14-17-27-24(20-25)13-12-23(31(27)35)11-8-21-9-15-26(16-10-21)38-32(36)37/h9-10,12-20,32H,2-8,11H2,1H3
InChIKeyIWYZFCKKQFMEPB-UHFFFAOYSA-N
XLogP9.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 59.82
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-(4-hexylphenyl)naphthalene
CID 139875090
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139850539
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalene
CID 139872286
6-(2,6-difluoro-4-hexoxyphenyl)-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene
CID 139870950
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
CID 139850509
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
CID 139875231
6-(4-butyl-2,6-difluorophenyl)-2-[2-(4-chlorophenyl)ethyl]-1-fluoronaphthalene
CID 139873026
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]naphthalene
CID 139874649
6-(4-butyl-2,6-difluorophenyl)-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139871294
6-(2,6-difluoro-4-hexylphenyl)-2-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-1-fluoronaphthalene
CID 139875377
6-[2-(4-butoxyphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene
CID 139873719
6-(2,6-difluoro-4-propylphenyl)-1-fluoro-2-[2-(4-fluorophenyl)ethyl]naphthalene
CID 139871753

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-difluoro-4-heptylphenyl)-2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene?
The IUPAC name of 6-(2,6-difluoro-4-heptylphenyl)-2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene (CID 139873860) is 6-(2,6-difluoro-4-heptylphenyl)-2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene.
What is the SMILES notation for 6-(2,6-difluoro-4-heptylphenyl)-2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene?
The canonical SMILES for 6-(2,6-difluoro-4-heptylphenyl)-2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene is CCCCCCCc1cc(F)c(-c2ccc3c(F)c(CCc4ccc(OC(F)F)cc4)ccc3c2)c(F)c1.
What is the InChIKey of 6-(2,6-difluoro-4-heptylphenyl)-2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene?
The InChIKey is IWYZFCKKQFMEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F5O/c1-2-3-4-5-6-7-22-18-28(33)30(29(34)19-22)25-14-17-27-24(20-25)13-12-23(31(27)35)11-8-21-9-15-26(16-10-21)38-32(36)37/h9-10,12-20,32H,2-8,11H2,1H3.
What are the key properties of 6-(2,6-difluoro-4-heptylphenyl)-2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene?
6-(2,6-difluoro-4-heptylphenyl)-2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene has a molecular weight of 526.59 g/mol, XLogP of 9.82, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-difluoro-4-heptylphenyl)-2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene is sourced from PubChem (CID 139873860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).