2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalene

C31H30F4O2 — CID 139872286

IUPAC2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalene
SMILESCCCCCCOc1ccc(-c2ccc3c(F)c(CCc4ccc(OC(F)F)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C31H30F4O2/c1-2-3-4-5-18-36-26-15-17-27(29(32)20-26)23-12-16-28-24(19-23)11-10-22(30(28)33)9-6-21-7-13-25(14-8-21)37-31(34)35/h7-8,10-17,19-20,31H,2-6,9,18H2,1H3
InChIKeyIAVSZPVZKUILQX-UHFFFAOYSA-N
MW510.57 g/mol
LogP9.13
Rot. Bonds12

About 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalene

2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalene (PubChem CID 139872286) has the molecular formula C31H30F4O2 and a molecular weight of 510.57 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalene.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalene
PubChem CID139872286
Molecular FormulaC31H30F4O2
Molecular Weight510.57 g/mol
Exact Mass510.22
IUPAC Name2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalene
SMILESCCCCCCOc1ccc(-c2ccc3c(F)c(CCc4ccc(OC(F)F)cc4)ccc3c2)c(F)c1
InChIInChI=1S/C31H30F4O2/c1-2-3-4-5-18-36-26-15-17-27(29(32)20-26)23-12-16-28-24(19-23)11-10-22(30(28)33)9-6-21-7-13-25(14-8-21)37-31(34)35/h7-8,10-17,19-20,31H,2-6,9,18H2,1H3
InChIKeyIAVSZPVZKUILQX-UHFFFAOYSA-N
XLogP9.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.57
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalen-2-yl]ethyl]benzonitrile
CID 139870962
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(2-fluoro-4-prop-2-enoxyphenyl)naphthalene
CID 139874566
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-6-[2-(2,6-difluoro-4-pentoxyphenyl)ethyl]-1-fluoronaphthalene
CID 139872394
6-(2,6-difluoro-4-heptylphenyl)-2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene
CID 139873860
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
6-[2-(4-butoxyphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-1-fluoronaphthalene
CID 139873719
2-[2-(4-chlorophenyl)ethyl]-1-fluoro-6-(4-pentoxyphenyl)naphthalene
CID 139874640
1-fluoro-6-[2-(2-fluoro-4-pentoxyphenyl)ethyl]-2-[2-(3,4,5-trifluorophenyl)ethyl]naphthalene
CID 139871545
2-[2-(3,4-difluorophenyl)ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptoxyphenyl)ethyl]naphthalene
CID 139874389
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[4-(2-methoxyethyl)phenyl]naphthalene
CID 139874733
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139850539

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalene?
The IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalene (CID 139872286) is 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalene.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalene?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalene is CCCCCCOc1ccc(-c2ccc3c(F)c(CCc4ccc(OC(F)F)cc4)ccc3c2)c(F)c1.
What is the InChIKey of 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalene?
The InChIKey is IAVSZPVZKUILQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F4O2/c1-2-3-4-5-18-36-26-15-17-27(29(32)20-26)23-12-16-28-24(19-23)11-10-22(30(28)33)9-6-21-7-13-25(14-8-21)37-31(34)35/h7-8,10-17,19-20,31H,2-6,9,18H2,1H3.
What are the key properties of 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalene?
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-(2-fluoro-4-hexoxyphenyl)naphthalene has a molecular weight of 510.57 g/mol, XLogP of 9.13, 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-fluoro-4-hexoxyphenyl)naphthalene is sourced from PubChem (CID 139872286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).