2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxy-1,3-dioxane

C28H30F4O4 — CID 139874806

IUPAC2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxy-1,3-dioxane
SMILESCCCCCOC1COC(c2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)OC1
InChIInChI=1S/C28H30F4O4/c1-2-3-4-13-33-22-16-34-27(35-17-22)21-10-11-23-20(15-21)9-8-19(26(23)30)7-5-18-6-12-25(24(29)14-18)36-28(31)32/h6,8-12,14-15,22,27-28H,2-5,7,13,16-17H2,1H3
InChIKeyMQBYLCDYNKNQSA-UHFFFAOYSA-N
MW506.54 g/mol
LogP7.13
Rot. Bonds11

About 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxy-1,3-dioxane

2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxy-1,3-dioxane (PubChem CID 139874806) has the molecular formula C28H30F4O4 and a molecular weight of 506.54 g/mol. Its IUPAC name is 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxy-1,3-dioxane.

Molecular Properties

Compound Name2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxy-1,3-dioxane
PubChem CID139874806
Molecular FormulaC28H30F4O4
Molecular Weight506.54 g/mol
Exact Mass506.21
IUPAC Name2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxy-1,3-dioxane
SMILESCCCCCOC1COC(c2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)OC1
InChIInChI=1S/C28H30F4O4/c1-2-3-4-13-33-22-16-34-27(35-17-22)21-10-11-23-20(15-21)9-8-19(26(23)30)7-5-18-6-12-25(24(29)14-18)36-28(31)32/h6,8-12,14-15,22,27-28H,2-5,7,13,16-17H2,1H3
InChIKeyMQBYLCDYNKNQSA-UHFFFAOYSA-N
XLogP7.13
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-hexylphenyl)ethyl]naphthalene
CID 139875231
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(4-hexoxyphenyl)ethyl]naphthalene
CID 139871004
2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-[(E)-pent-3-enyl]-1,3-dioxane
CID 139874860
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-[2-(2-fluoro-4-heptylphenyl)ethyl]naphthalene
CID 139874649
5-butoxy-2-[6-[2-[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-5-fluoronaphthalen-2-yl]-1,3-dioxane
CID 139874580
2-[5-fluoro-6-[2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]naphthalen-2-yl]-5-hexyl-1,3-dioxane
CID 139872778
2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoro-6-(4-hexylphenyl)naphthalene
CID 139875090
6-[2-(2,6-difluoro-4-heptylphenyl)ethyl]-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene
CID 139872902
6-(2,6-difluoro-4-hexoxyphenyl)-2-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-1-fluoronaphthalene
CID 139870950
2-[6-[2-[4-(difluoromethoxy)-3,5-difluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-ethyl-1,3-dioxane
CID 139875690
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-(2-fluoro-4-propylphenyl)ethyl]naphthalene
CID 139873908

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxy-1,3-dioxane?
The IUPAC name of 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxy-1,3-dioxane (CID 139874806) is 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxy-1,3-dioxane.
What is the SMILES notation for 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxy-1,3-dioxane?
The canonical SMILES for 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxy-1,3-dioxane is CCCCCOC1COC(c2ccc3c(F)c(CCc4ccc(OC(F)F)c(F)c4)ccc3c2)OC1.
What is the InChIKey of 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxy-1,3-dioxane?
The InChIKey is MQBYLCDYNKNQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4O4/c1-2-3-4-13-33-22-16-34-27(35-17-22)21-10-11-23-20(15-21)9-8-19(26(23)30)7-5-18-6-12-25(24(29)14-18)36-28(31)32/h6,8-12,14-15,22,27-28H,2-5,7,13,16-17H2,1H3.
What are the key properties of 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxy-1,3-dioxane?
2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxy-1,3-dioxane has a molecular weight of 506.54 g/mol, XLogP of 7.13, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]-5-fluoronaphthalen-2-yl]-5-pentoxy-1,3-dioxane is sourced from PubChem (CID 139874806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).