3-(difluoromethoxy)-2-(4-ethoxyphenyl)-1-fluoro-6-pentylnaphthalene

C24H25F3O2 — CID 139862639

IUPAC3-(difluoromethoxy)-2-(4-ethoxyphenyl)-1-fluoro-6-pentylnaphthalene
SMILESCCCCCc1ccc2c(F)c(-c3ccc(OCC)cc3)c(OC(F)F)cc2c1
InChIInChI=1S/C24H25F3O2/c1-3-5-6-7-16-8-13-20-18(14-16)15-21(29-24(26)27)22(23(20)25)17-9-11-19(12-10-17)28-4-2/h8-15,24H,3-7H2,1-2H3
InChIKeyCFXDFLWYBDGPMN-UHFFFAOYSA-N
MW402.46 g/mol
LogP7.38
Rot. Bonds9

About 3-(difluoromethoxy)-2-(4-ethoxyphenyl)-1-fluoro-6-pentylnaphthalene

3-(difluoromethoxy)-2-(4-ethoxyphenyl)-1-fluoro-6-pentylnaphthalene (PubChem CID 139862639) has the molecular formula C24H25F3O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is 3-(difluoromethoxy)-2-(4-ethoxyphenyl)-1-fluoro-6-pentylnaphthalene.

Molecular Properties

Compound Name3-(difluoromethoxy)-2-(4-ethoxyphenyl)-1-fluoro-6-pentylnaphthalene
PubChem CID139862639
Molecular FormulaC24H25F3O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name3-(difluoromethoxy)-2-(4-ethoxyphenyl)-1-fluoro-6-pentylnaphthalene
SMILESCCCCCc1ccc2c(F)c(-c3ccc(OCC)cc3)c(OC(F)F)cc2c1
InChIInChI=1S/C24H25F3O2/c1-3-5-6-7-16-8-13-20-18(14-16)15-21(29-24(26)27)22(23(20)25)17-9-11-19(12-10-17)28-4-2/h8-15,24H,3-7H2,1-2H3
InChIKeyCFXDFLWYBDGPMN-UHFFFAOYSA-N
XLogP7.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.46
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethoxy)-6-ethoxy-2-(4-ethylphenyl)-1-fluoronaphthalene
CID 139862827
3-(difluoromethoxy)-6-ethyl-1-fluoro-2-(4-prop-2-enoxyphenyl)naphthalene
CID 139863838
2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-propylnaphthalene
CID 139863755
3-(difluoromethoxy)-2-(4-ethylcyclohexyl)-1-fluoro-6-pentylnaphthalene
CID 139860913
2-(4-but-3-enylphenyl)-3-(difluoromethoxy)-1-fluoro-6-methoxynaphthalene
CID 139863466
6-but-2-enoxy-3-(difluoromethoxy)-1-fluoro-2-[4-[(E)-pent-3-enyl]phenyl]naphthalene
CID 139863150
2-(difluoromethoxy)-6-[2-(2,6-difluoro-4-pentylphenyl)ethyl]-1,3-difluoronaphthalene
CID 139855620
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]naphthalene
CID 139874649
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
CID 139871004
3-(difluoromethoxy)-2-(4-ethylphenyl)-1-fluoro-6-[(E)-prop-1-enyl]naphthalene
CID 139860896
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexylphenyl)ethyl]naphthalene
CID 139875231
3-(difluoromethoxy)-1-fluoro-2-(4-pentylcyclohexyl)-6-propylnaphthalene
CID 139863604

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-2-(4-ethoxyphenyl)-1-fluoro-6-pentylnaphthalene?
The IUPAC name of 3-(difluoromethoxy)-2-(4-ethoxyphenyl)-1-fluoro-6-pentylnaphthalene (CID 139862639) is 3-(difluoromethoxy)-2-(4-ethoxyphenyl)-1-fluoro-6-pentylnaphthalene.
What is the SMILES notation for 3-(difluoromethoxy)-2-(4-ethoxyphenyl)-1-fluoro-6-pentylnaphthalene?
The canonical SMILES for 3-(difluoromethoxy)-2-(4-ethoxyphenyl)-1-fluoro-6-pentylnaphthalene is CCCCCc1ccc2c(F)c(-c3ccc(OCC)cc3)c(OC(F)F)cc2c1.
What is the InChIKey of 3-(difluoromethoxy)-2-(4-ethoxyphenyl)-1-fluoro-6-pentylnaphthalene?
The InChIKey is CFXDFLWYBDGPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3O2/c1-3-5-6-7-16-8-13-20-18(14-16)15-21(29-24(26)27)22(23(20)25)17-9-11-19(12-10-17)28-4-2/h8-15,24H,3-7H2,1-2H3.
What are the key properties of 3-(difluoromethoxy)-2-(4-ethoxyphenyl)-1-fluoro-6-pentylnaphthalene?
3-(difluoromethoxy)-2-(4-ethoxyphenyl)-1-fluoro-6-pentylnaphthalene has a molecular weight of 402.46 g/mol, XLogP of 7.38, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-2-(4-ethoxyphenyl)-1-fluoro-6-pentylnaphthalene is sourced from PubChem (CID 139862639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).