2-but-3-enyl-6-[4-(difluoromethoxy)phenyl]naphthalene;2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethylnaphthalene;2-[4-(difluoromethoxy)phenyl]-6-heptylnaphthalene

C64H59F7O3 — CID 161476362

IUPAC2-but-3-enyl-6-[4-(difluoromethoxy)phenyl]naphthalene;2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethylnaphthalene;2-[4-(difluoromethoxy)phenyl]-6-heptylnaphthalene
SMILESC=CCCc1ccc2cc(-c3ccc(OC(F)F)cc3)ccc2c1.CCCCCCCc1ccc2cc(-c3ccc(OC(F)F)cc3)ccc2c1.CCc1ccc2cc(-c3ccc(OC(F)F)c(F)c3)ccc2c1
InChIInChI=1S/C24H26F2O.C21H18F2O.C19H15F3O/c1-2-3-4-5-6-7-18-8-9-22-17-21(11-10-20(22)16-18)19-12-14-23(15-13-19)27-24(25)26;1-2-3-4-15-5-6-19-14-18(8-7-17(19)13-15)16-9-11-20(12-10-16)24-21(22)23;1-2-12-3-4-14-10-15(6-5-13(14)9-12)16-7-8-18(17(20)11-16)23-19(21)22/h8-17,24H,2-7H2,1H3;2,5-14,21H,1,3-4H2;3-11,19H,2H2,1H3
InChIKeyWDTNFVFNKMZVRL-UHFFFAOYSA-N
MW1009.16 g/mol
LogP19.66
Rot. Bonds19

About 2-but-3-enyl-6-[4-(difluoromethoxy)phenyl]naphthalene;2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethylnaphthalene;2-[4-(difluoromethoxy)phenyl]-6-heptylnaphthalene

2-but-3-enyl-6-[4-(difluoromethoxy)phenyl]naphthalene;2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethylnaphthalene;2-[4-(difluoromethoxy)phenyl]-6-heptylnaphthalene (PubChem CID 161476362) has the molecular formula C64H59F7O3 and a molecular weight of 1009.16 g/mol. Its IUPAC name is 2-but-3-enyl-6-[4-(difluoromethoxy)phenyl]naphthalene;2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethylnaphthalene;2-[4-(difluoromethoxy)phenyl]-6-heptylnaphthalene.

Molecular Properties

Compound Name2-but-3-enyl-6-[4-(difluoromethoxy)phenyl]naphthalene;2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethylnaphthalene;2-[4-(difluoromethoxy)phenyl]-6-heptylnaphthalene
PubChem CID161476362
Molecular FormulaC64H59F7O3
Molecular Weight1009.16 g/mol
Exact Mass1008.44
IUPAC Name2-but-3-enyl-6-[4-(difluoromethoxy)phenyl]naphthalene;2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethylnaphthalene;2-[4-(difluoromethoxy)phenyl]-6-heptylnaphthalene
SMILESC=CCCc1ccc2cc(-c3ccc(OC(F)F)cc3)ccc2c1.CCCCCCCc1ccc2cc(-c3ccc(OC(F)F)cc3)ccc2c1.CCc1ccc2cc(-c3ccc(OC(F)F)c(F)c3)ccc2c1
InChIInChI=1S/C24H26F2O.C21H18F2O.C19H15F3O/c1-2-3-4-5-6-7-18-8-9-22-17-21(11-10-20(22)16-18)19-12-14-23(15-13-19)27-24(25)26;1-2-3-4-15-5-6-19-14-18(8-7-17(19)13-15)16-9-11-20(12-10-16)24-21(22)23;1-2-12-3-4-14-10-15(6-5-13(14)9-12)16-7-8-18(17(20)11-16)23-19(21)22/h8-17,24H,2-7H2,1H3;2,5-14,21H,1,3-4H2;3-11,19H,2H2,1H3
InChIKeyWDTNFVFNKMZVRL-UHFFFAOYSA-N
XLogP19.66
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.16
LogP ≤ 519.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-but-3-enylphenyl)-1-(difluoromethoxy)-2-fluorobenzene
CID 139764168
2-but-3-enyl-6-(4-pentylphenyl)naphthalene
CID 139860505
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-(4-hexylphenyl)naphthalene
CID 139875090
1-(difluoromethoxy)-4-(4-heptylphenyl)benzene
CID 19436442
2-but-3-enyl-1-(difluoromethoxy)-6-(4-pentylphenyl)naphthalene
CID 139860637
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]naphthalene
CID 139874649
1-but-3-enyl-4-[4-(difluoromethoxy)phenyl]benzene
CID 139764185
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
CID 139875231
1-(difluoromethoxy)-4-(4-propylphenyl)benzene;octane
CID 161273010
1-(difluoromethoxy)-4-[4-(4-ethylphenyl)-2-fluorophenyl]-2-fluorobenzene
CID 67798587
6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene
CID 139872902
1-(difluoromethoxy)-2-fluoro-4-[3-fluoro-4-(4-octoxyphenyl)phenyl]benzene
CID 67798957

Frequently Asked Questions

What is the IUPAC name of 2-but-3-enyl-6-[4-(difluoromethoxy)phenyl]naphthalene;2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethylnaphthalene;2-[4-(difluoromethoxy)phenyl]-6-heptylnaphthalene?
The IUPAC name of 2-but-3-enyl-6-[4-(difluoromethoxy)phenyl]naphthalene;2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethylnaphthalene;2-[4-(difluoromethoxy)phenyl]-6-heptylnaphthalene (CID 161476362) is 2-but-3-enyl-6-[4-(difluoromethoxy)phenyl]naphthalene;2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethylnaphthalene;2-[4-(difluoromethoxy)phenyl]-6-heptylnaphthalene.
What is the SMILES notation for 2-but-3-enyl-6-[4-(difluoromethoxy)phenyl]naphthalene;2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethylnaphthalene;2-[4-(difluoromethoxy)phenyl]-6-heptylnaphthalene?
The canonical SMILES for 2-but-3-enyl-6-[4-(difluoromethoxy)phenyl]naphthalene;2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethylnaphthalene;2-[4-(difluoromethoxy)phenyl]-6-heptylnaphthalene is C=CCCc1ccc2cc(-c3ccc(OC(F)F)cc3)ccc2c1.CCCCCCCc1ccc2cc(-c3ccc(OC(F)F)cc3)ccc2c1.CCc1ccc2cc(-c3ccc(OC(F)F)c(F)c3)ccc2c1.
What is the InChIKey of 2-but-3-enyl-6-[4-(difluoromethoxy)phenyl]naphthalene;2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethylnaphthalene;2-[4-(difluoromethoxy)phenyl]-6-heptylnaphthalene?
The InChIKey is WDTNFVFNKMZVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2O.C21H18F2O.C19H15F3O/c1-2-3-4-5-6-7-18-8-9-22-17-21(11-10-20(22)16-18)19-12-14-23(15-13-19)27-24(25)26;1-2-3-4-15-5-6-19-14-18(8-7-17(19)13-15)16-9-11-20(12-10-16)24-21(22)23;1-2-12-3-4-14-10-15(6-5-13(14)9-12)16-7-8-18(17(20)11-16)23-19(21)22/h8-17,24H,2-7H2,1H3;2,5-14,21H,1,3-4H2;3-11,19H,2H2,1H3.
What are the key properties of 2-but-3-enyl-6-[4-(difluoromethoxy)phenyl]naphthalene;2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethylnaphthalene;2-[4-(difluoromethoxy)phenyl]-6-heptylnaphthalene?
2-but-3-enyl-6-[4-(difluoromethoxy)phenyl]naphthalene;2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethylnaphthalene;2-[4-(difluoromethoxy)phenyl]-6-heptylnaphthalene has a molecular weight of 1009.16 g/mol, XLogP of 19.66, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enyl-6-[4-(difluoromethoxy)phenyl]naphthalene;2-[4-(difluoromethoxy)-3-fluorophenyl]-6-ethylnaphthalene;2-[4-(difluoromethoxy)phenyl]-6-heptylnaphthalene is sourced from PubChem (CID 161476362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).