1-(4,4-diethylhexoxy)-2,5-diethyl-4-(2-fluoro-4-methylphenyl)benzene

C27H39FO — CID 160881796

IUPAC1-(4,4-diethylhexoxy)-2,5-diethyl-4-(2-fluoro-4-methylphenyl)benzene
SMILESCCc1cc(-c2ccc(C)cc2F)c(CC)cc1OCCCC(CC)(CC)CC
InChIInChI=1S/C27H39FO/c1-7-21-19-26(29-16-12-15-27(9-3,10-4)11-5)22(8-2)18-24(21)23-14-13-20(6)17-25(23)28/h13-14,17-19H,7-12,15-16H2,1-6H3
InChIKeyANMKXXNATKMBOJ-UHFFFAOYSA-N
MW398.61 g/mol
LogP8.30
Rot. Bonds11

About 1-(4,4-diethylhexoxy)-2,5-diethyl-4-(2-fluoro-4-methylphenyl)benzene

1-(4,4-diethylhexoxy)-2,5-diethyl-4-(2-fluoro-4-methylphenyl)benzene (PubChem CID 160881796) has the molecular formula C27H39FO and a molecular weight of 398.61 g/mol. Its IUPAC name is 1-(4,4-diethylhexoxy)-2,5-diethyl-4-(2-fluoro-4-methylphenyl)benzene.

Molecular Properties

Compound Name1-(4,4-diethylhexoxy)-2,5-diethyl-4-(2-fluoro-4-methylphenyl)benzene
PubChem CID160881796
Molecular FormulaC27H39FO
Molecular Weight398.61 g/mol
Exact Mass398.30
IUPAC Name1-(4,4-diethylhexoxy)-2,5-diethyl-4-(2-fluoro-4-methylphenyl)benzene
SMILESCCc1cc(-c2ccc(C)cc2F)c(CC)cc1OCCCC(CC)(CC)CC
InChIInChI=1S/C27H39FO/c1-7-21-19-26(29-16-12-15-27(9-3,10-4)11-5)22(8-2)18-24(21)23-14-13-20(6)17-25(23)28/h13-14,17-19H,7-12,15-16H2,1-6H3
InChIKeyANMKXXNATKMBOJ-UHFFFAOYSA-N
XLogP8.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.61
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(4,4-diethylhexoxy)-2,5-diethyl-4-(2-fluoro-4-methylphenyl)benzene?
The IUPAC name of 1-(4,4-diethylhexoxy)-2,5-diethyl-4-(2-fluoro-4-methylphenyl)benzene (CID 160881796) is 1-(4,4-diethylhexoxy)-2,5-diethyl-4-(2-fluoro-4-methylphenyl)benzene.
What is the SMILES notation for 1-(4,4-diethylhexoxy)-2,5-diethyl-4-(2-fluoro-4-methylphenyl)benzene?
The canonical SMILES for 1-(4,4-diethylhexoxy)-2,5-diethyl-4-(2-fluoro-4-methylphenyl)benzene is CCc1cc(-c2ccc(C)cc2F)c(CC)cc1OCCCC(CC)(CC)CC.
What is the InChIKey of 1-(4,4-diethylhexoxy)-2,5-diethyl-4-(2-fluoro-4-methylphenyl)benzene?
The InChIKey is ANMKXXNATKMBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FO/c1-7-21-19-26(29-16-12-15-27(9-3,10-4)11-5)22(8-2)18-24(21)23-14-13-20(6)17-25(23)28/h13-14,17-19H,7-12,15-16H2,1-6H3.
What are the key properties of 1-(4,4-diethylhexoxy)-2,5-diethyl-4-(2-fluoro-4-methylphenyl)benzene?
1-(4,4-diethylhexoxy)-2,5-diethyl-4-(2-fluoro-4-methylphenyl)benzene has a molecular weight of 398.61 g/mol, XLogP of 8.30, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-diethylhexoxy)-2,5-diethyl-4-(2-fluoro-4-methylphenyl)benzene is sourced from PubChem (CID 160881796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).