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

C32H29F3O — CID 139850509

IUPAC2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
SMILESCCCCCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(OC(F)F)cc4)ccc3c2)cc1
InChIInChI=1S/C32H29F3O/c1-2-3-4-5-23-6-8-24(9-7-23)10-11-26-15-21-30-28(22-26)18-17-27(31(30)33)16-12-25-13-19-29(20-14-25)36-32(34)35/h6-9,13-15,17-22,32H,2-5,12,16H2,1H3
InChIKeyBMTITRSMFUFFHA-UHFFFAOYSA-N
MW486.58 g/mol
LogP8.50
Rot. Bonds9

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

2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene (PubChem CID 139850509) has the molecular formula C32H29F3O and a molecular weight of 486.58 g/mol. Its IUPAC name is 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene.

Molecular Properties

Compound Name2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
PubChem CID139850509
Molecular FormulaC32H29F3O
Molecular Weight486.58 g/mol
Exact Mass486.22
IUPAC Name2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene
SMILESCCCCCc1ccc(C#Cc2ccc3c(F)c(CCc4ccc(OC(F)F)cc4)ccc3c2)cc1
InChIInChI=1S/C32H29F3O/c1-2-3-4-5-23-6-8-24(9-7-23)10-11-26-15-21-30-28(22-26)18-17-27(31(30)33)16-12-25-13-19-29(20-14-25)36-32(34)35/h6-9,13-15,17-22,32H,2-5,12,16H2,1H3
InChIKeyBMTITRSMFUFFHA-UHFFFAOYSA-N
XLogP8.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-heptylphenyl)ethynyl]naphthalene
CID 139850539
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-[2-(4-propylphenyl)ethyl]naphthalene
CID 139876368
1-fluoro-6-[2-[4-[2-(4-hexylphenyl)ethyl]phenyl]ethynyl]-2-pentylnaphthalene
CID 139877511
1-fluoro-6-[2-(4-hexylphenyl)ethynyl]-2-propylnaphthalene
CID 139875712
2-[2-(4-butylphenyl)ethyl]-1-fluoro-6-[2-(4-propylphenyl)ethynyl]naphthalene
CID 139877052
6-(2,6-difluoro-4-heptylphenyl)-2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoronaphthalene
CID 139873860
1-fluoro-2-pentyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139877137
2-but-3-enyl-1-fluoro-6-[2-[4-[2-(4-pentylphenyl)ethyl]phenyl]ethynyl]naphthalene
CID 139876660
1-fluoro-2-heptyl-6-[2-[4-[2-(4-propylphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139876512
2-butyl-1-fluoro-6-[2-[4-(4-heptylphenyl)phenyl]ethynyl]naphthalene
CID 139876275
6-[2-[4-[2-(4-butylphenyl)ethyl]phenyl]ethynyl]-2-ethyl-1-fluoronaphthalene
CID 139876353
6-[2-(4-butylphenyl)ethynyl]-2-[2-(3,4-difluorophenyl)ethyl]-1-fluoronaphthalene
CID 139850694

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene?
The IUPAC name of 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene (CID 139850509) is 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene.
What is the SMILES notation for 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene?
The canonical SMILES for 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene is CCCCCc1ccc(C#Cc2ccc3c(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-pentylphenyl)ethynyl]naphthalene?
The InChIKey is BMTITRSMFUFFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F3O/c1-2-3-4-5-23-6-8-24(9-7-23)10-11-26-15-21-30-28(22-26)18-17-27(31(30)33)16-12-25-13-19-29(20-14-25)36-32(34)35/h6-9,13-15,17-22,32H,2-5,12,16H2,1H3.
What are the key properties of 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene?
2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene has a molecular weight of 486.58 g/mol, XLogP of 8.50, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(difluoromethoxy)phenyl]ethyl]-1-fluoro-6-[2-(4-pentylphenyl)ethynyl]naphthalene is sourced from PubChem (CID 139850509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).