1-butoxy-4-[2-(4-ethoxyphenyl)ethyl]-5-methyl-2,3-bis(trifluoromethyl)benzene

C23H26F6O2 — CID 59592302

IUPAC1-butoxy-4-[2-(4-ethoxyphenyl)ethyl]-5-methyl-2,3-bis(trifluoromethyl)benzene
SMILESCCCCOc1cc(C)c(CCc2ccc(OCC)cc2)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C23H26F6O2/c1-4-6-13-31-19-14-15(3)18(20(22(24,25)26)21(19)23(27,28)29)12-9-16-7-10-17(11-8-16)30-5-2/h7-8,10-11,14H,4-6,9,12-13H2,1-3H3
InChIKeyWPEYDPGEXJAHFO-UHFFFAOYSA-N
MW448.45 g/mol
LogP7.40
Rot. Bonds9

About 1-butoxy-4-[2-(4-ethoxyphenyl)ethyl]-5-methyl-2,3-bis(trifluoromethyl)benzene

1-butoxy-4-[2-(4-ethoxyphenyl)ethyl]-5-methyl-2,3-bis(trifluoromethyl)benzene (PubChem CID 59592302) has the molecular formula C23H26F6O2 and a molecular weight of 448.45 g/mol. Its IUPAC name is 1-butoxy-4-[2-(4-ethoxyphenyl)ethyl]-5-methyl-2,3-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-butoxy-4-[2-(4-ethoxyphenyl)ethyl]-5-methyl-2,3-bis(trifluoromethyl)benzene
PubChem CID59592302
Molecular FormulaC23H26F6O2
Molecular Weight448.45 g/mol
Exact Mass448.18
IUPAC Name1-butoxy-4-[2-(4-ethoxyphenyl)ethyl]-5-methyl-2,3-bis(trifluoromethyl)benzene
SMILESCCCCOc1cc(C)c(CCc2ccc(OCC)cc2)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C23H26F6O2/c1-4-6-13-31-19-14-15(3)18(20(22(24,25)26)21(19)23(27,28)29)12-9-16-7-10-17(11-8-16)30-5-2/h7-8,10-11,14H,4-6,9,12-13H2,1-3H3
InChIKeyWPEYDPGEXJAHFO-UHFFFAOYSA-N
XLogP7.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.45
LogP ≤ 57.40
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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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-[2-(4-ethoxyphenyl)ethyl]-5-methyl-2,3-bis(trifluoromethyl)benzene?
The IUPAC name of 1-butoxy-4-[2-(4-ethoxyphenyl)ethyl]-5-methyl-2,3-bis(trifluoromethyl)benzene (CID 59592302) is 1-butoxy-4-[2-(4-ethoxyphenyl)ethyl]-5-methyl-2,3-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-butoxy-4-[2-(4-ethoxyphenyl)ethyl]-5-methyl-2,3-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-butoxy-4-[2-(4-ethoxyphenyl)ethyl]-5-methyl-2,3-bis(trifluoromethyl)benzene is CCCCOc1cc(C)c(CCc2ccc(OCC)cc2)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 1-butoxy-4-[2-(4-ethoxyphenyl)ethyl]-5-methyl-2,3-bis(trifluoromethyl)benzene?
The InChIKey is WPEYDPGEXJAHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F6O2/c1-4-6-13-31-19-14-15(3)18(20(22(24,25)26)21(19)23(27,28)29)12-9-16-7-10-17(11-8-16)30-5-2/h7-8,10-11,14H,4-6,9,12-13H2,1-3H3.
What are the key properties of 1-butoxy-4-[2-(4-ethoxyphenyl)ethyl]-5-methyl-2,3-bis(trifluoromethyl)benzene?
1-butoxy-4-[2-(4-ethoxyphenyl)ethyl]-5-methyl-2,3-bis(trifluoromethyl)benzene has a molecular weight of 448.45 g/mol, XLogP of 7.40, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-[2-(4-ethoxyphenyl)ethyl]-5-methyl-2,3-bis(trifluoromethyl)benzene is sourced from PubChem (CID 59592302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).