2-(3-chlorophenoxy)-4-[[2-(3,4-dimethylphenyl)-2,3-dimethylbutoxy]methyl]-1-fluorobenzene

C27H30ClFO2 — CID 23313926

IUPAC2-(3-chlorophenoxy)-4-[[2-(3,4-dimethylphenyl)-2,3-dimethylbutoxy]methyl]-1-fluorobenzene
SMILESCc1ccc(C(C)(COCc2ccc(F)c(Oc3cccc(Cl)c3)c2)C(C)C)cc1C
InChIInChI=1S/C27H30ClFO2/c1-18(2)27(5,22-11-9-19(3)20(4)13-22)17-30-16-21-10-12-25(29)26(14-21)31-24-8-6-7-23(28)15-24/h6-15,18H,16-17H2,1-5H3
InChIKeyUCJLKOAJKISXIN-UHFFFAOYSA-N
MW440.99 g/mol
LogP8.02
Rot. Bonds8

About 2-(3-chlorophenoxy)-4-[[2-(3,4-dimethylphenyl)-2,3-dimethylbutoxy]methyl]-1-fluorobenzene

2-(3-chlorophenoxy)-4-[[2-(3,4-dimethylphenyl)-2,3-dimethylbutoxy]methyl]-1-fluorobenzene (PubChem CID 23313926) has the molecular formula C27H30ClFO2 and a molecular weight of 440.99 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-4-[[2-(3,4-dimethylphenyl)-2,3-dimethylbutoxy]methyl]-1-fluorobenzene.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-4-[[2-(3,4-dimethylphenyl)-2,3-dimethylbutoxy]methyl]-1-fluorobenzene
PubChem CID23313926
Molecular FormulaC27H30ClFO2
Molecular Weight440.99 g/mol
Exact Mass440.19
IUPAC Name2-(3-chlorophenoxy)-4-[[2-(3,4-dimethylphenyl)-2,3-dimethylbutoxy]methyl]-1-fluorobenzene
SMILESCc1ccc(C(C)(COCc2ccc(F)c(Oc3cccc(Cl)c3)c2)C(C)C)cc1C
InChIInChI=1S/C27H30ClFO2/c1-18(2)27(5,22-11-9-19(3)20(4)13-22)17-30-16-21-10-12-25(29)26(14-21)31-24-8-6-7-23(28)15-24/h6-15,18H,16-17H2,1-5H3
InChIKeyUCJLKOAJKISXIN-UHFFFAOYSA-N
XLogP8.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.99
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-4-[[2-(3,4-dimethylphenyl)-2,3-dimethylbutoxy]methyl]-1-fluorobenzene?
The IUPAC name of 2-(3-chlorophenoxy)-4-[[2-(3,4-dimethylphenyl)-2,3-dimethylbutoxy]methyl]-1-fluorobenzene (CID 23313926) is 2-(3-chlorophenoxy)-4-[[2-(3,4-dimethylphenyl)-2,3-dimethylbutoxy]methyl]-1-fluorobenzene.
What is the SMILES notation for 2-(3-chlorophenoxy)-4-[[2-(3,4-dimethylphenyl)-2,3-dimethylbutoxy]methyl]-1-fluorobenzene?
The canonical SMILES for 2-(3-chlorophenoxy)-4-[[2-(3,4-dimethylphenyl)-2,3-dimethylbutoxy]methyl]-1-fluorobenzene is Cc1ccc(C(C)(COCc2ccc(F)c(Oc3cccc(Cl)c3)c2)C(C)C)cc1C.
What is the InChIKey of 2-(3-chlorophenoxy)-4-[[2-(3,4-dimethylphenyl)-2,3-dimethylbutoxy]methyl]-1-fluorobenzene?
The InChIKey is UCJLKOAJKISXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClFO2/c1-18(2)27(5,22-11-9-19(3)20(4)13-22)17-30-16-21-10-12-25(29)26(14-21)31-24-8-6-7-23(28)15-24/h6-15,18H,16-17H2,1-5H3.
What are the key properties of 2-(3-chlorophenoxy)-4-[[2-(3,4-dimethylphenyl)-2,3-dimethylbutoxy]methyl]-1-fluorobenzene?
2-(3-chlorophenoxy)-4-[[2-(3,4-dimethylphenyl)-2,3-dimethylbutoxy]methyl]-1-fluorobenzene has a molecular weight of 440.99 g/mol, XLogP of 8.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-4-[[2-(3,4-dimethylphenyl)-2,3-dimethylbutoxy]methyl]-1-fluorobenzene is sourced from PubChem (CID 23313926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).