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

C33H34F4O — CID 139875231

IUPAC2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
SMILESCCCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C33H34F4O/c1-2-3-4-5-6-23-7-9-24(10-8-23)11-12-25-14-19-29-28(21-25)18-17-27(32(29)35)16-13-26-15-20-31(30(34)22-26)38-33(36)37/h7-10,14-15,17-22,33H,2-6,11-13,16H2,1H3
InChIKeyDNXRJZZTWKTTLT-UHFFFAOYSA-N
MW522.63 g/mol
LogP9.41
Rot. Bonds13

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

2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene (PubChem CID 139875231) has the molecular formula C33H34F4O and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
PubChem CID139875231
Molecular FormulaC33H34F4O
Molecular Weight522.63 g/mol
Exact Mass522.25
IUPAC Name2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
SMILESCCCCCCc1ccc(CCc2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)cc1
InChIInChI=1S/C33H34F4O/c1-2-3-4-5-6-23-7-9-24(10-8-23)11-12-25-14-19-29-28(21-25)18-17-27(32(29)35)16-13-26-15-20-31(30(34)22-26)38-33(36)37/h7-10,14-15,17-22,33H,2-6,11-13,16H2,1H3
InChIKeyDNXRJZZTWKTTLT-UHFFFAOYSA-N
XLogP9.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 59.41
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-(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
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-(4-hexylphenyl)naphthalene
CID 139875090
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethyl]naphthalene
CID 139872431
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-(2-fluoro-4-propylphenyl)ethyl]naphthalene
CID 139873908
6-(2,6-difluoro-4-hexoxyphenyl)-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene
CID 139870950
5-butyl-2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]pyrimidine
CID 139874547
6-(2,6-difluoro-4-heptylphenyl)-2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene
CID 139873860
1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]-2-[2-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]naphthalene
CID 139872240
2-(difluoromethoxy)-1-fluoro-6-[2-(2-fluoro-4-propylphenyl)ethyl]naphthalene
CID 139855555
1-fluoro-6-[2-(2-fluoro-4-pentylphenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]naphthalene
CID 139874274

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene?
The IUPAC name of 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene (CID 139875231) is 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene is CCCCCCc1ccc(CCc2ccc3c(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-[2-(4-hexylphenyl)ethyl]naphthalene?
The InChIKey is DNXRJZZTWKTTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F4O/c1-2-3-4-5-6-23-7-9-24(10-8-23)11-12-25-14-19-29-28(21-25)18-17-27(32(29)35)16-13-26-15-20-31(30(34)22-26)38-33(36)37/h7-10,14-15,17-22,33H,2-6,11-13,16H2,1H3.
What are the key properties of 2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene?
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene has a molecular weight of 522.63 g/mol, XLogP of 9.41, 13 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-[2-(4-hexylphenyl)ethyl]naphthalene is sourced from PubChem (CID 139875231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).