5-fluoro-2-[4-(4-propoxybutyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene

C29H36F4O — CID 58839578

IUPAC5-fluoro-2-[4-(4-propoxybutyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCOCCCCC1CCC(C2CCc3c(ccc(-c4cc(F)c(F)c(F)c4)c3F)C2)CC1
InChIInChI=1S/C29H36F4O/c1-2-14-34-15-4-3-5-19-6-8-20(9-7-19)21-10-12-24-22(16-21)11-13-25(28(24)32)23-17-26(30)29(33)27(31)18-23/h11,13,17-21H,2-10,12,14-16H2,1H3
InChIKeyZXIJREYWNQQVPT-UHFFFAOYSA-N
MW476.60 g/mol
LogP8.42
Rot. Bonds9

About 5-fluoro-2-[4-(4-propoxybutyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene

5-fluoro-2-[4-(4-propoxybutyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene (PubChem CID 58839578) has the molecular formula C29H36F4O and a molecular weight of 476.60 g/mol. Its IUPAC name is 5-fluoro-2-[4-(4-propoxybutyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name5-fluoro-2-[4-(4-propoxybutyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
PubChem CID58839578
Molecular FormulaC29H36F4O
Molecular Weight476.60 g/mol
Exact Mass476.27
IUPAC Name5-fluoro-2-[4-(4-propoxybutyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
SMILESCCCOCCCCC1CCC(C2CCc3c(ccc(-c4cc(F)c(F)c(F)c4)c3F)C2)CC1
InChIInChI=1S/C29H36F4O/c1-2-14-34-15-4-3-5-19-6-8-20(9-7-19)21-10-12-24-22(16-21)11-13-25(28(24)32)23-17-26(30)29(33)27(31)18-23/h11,13,17-21H,2-10,12,14-16H2,1H3
InChIKeyZXIJREYWNQQVPT-UHFFFAOYSA-N
XLogP8.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[4-(4-propoxybutyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 5-fluoro-2-[4-(4-propoxybutyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene (CID 58839578) is 5-fluoro-2-[4-(4-propoxybutyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 5-fluoro-2-[4-(4-propoxybutyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 5-fluoro-2-[4-(4-propoxybutyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene is CCCOCCCCC1CCC(C2CCc3c(ccc(-c4cc(F)c(F)c(F)c4)c3F)C2)CC1.
What is the InChIKey of 5-fluoro-2-[4-(4-propoxybutyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
The InChIKey is ZXIJREYWNQQVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F4O/c1-2-14-34-15-4-3-5-19-6-8-20(9-7-19)21-10-12-24-22(16-21)11-13-25(28(24)32)23-17-26(30)29(33)27(31)18-23/h11,13,17-21H,2-10,12,14-16H2,1H3.
What are the key properties of 5-fluoro-2-[4-(4-propoxybutyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene?
5-fluoro-2-[4-(4-propoxybutyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 476.60 g/mol, XLogP of 8.42, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[4-(4-propoxybutyl)cyclohexyl]-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 58839578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).