2,4-dichloro-1-[[2-(2-phenylethyl)phenoxy]methyl]benzene

C21H18Cl2O — CID 90655457

IUPAC2,4-dichloro-1-[[2-(2-phenylethyl)phenoxy]methyl]benzene
SMILESClc1ccc(COc2ccccc2CCc2ccccc2)c(Cl)c1
InChIInChI=1S/C21H18Cl2O/c22-19-13-12-18(20(23)14-19)15-24-21-9-5-4-8-17(21)11-10-16-6-2-1-3-7-16/h1-9,12-14H,10-11,15H2
InChIKeyIGZQJKHECSMYME-UHFFFAOYSA-N
MW357.28 g/mol
LogP6.36
Rot. Bonds6

About 2,4-dichloro-1-[[2-(2-phenylethyl)phenoxy]methyl]benzene

2,4-dichloro-1-[[2-(2-phenylethyl)phenoxy]methyl]benzene (PubChem CID 90655457) has the molecular formula C21H18Cl2O and a molecular weight of 357.28 g/mol. Its IUPAC name is 2,4-dichloro-1-[[2-(2-phenylethyl)phenoxy]methyl]benzene.

Molecular Properties

Compound Name2,4-dichloro-1-[[2-(2-phenylethyl)phenoxy]methyl]benzene
PubChem CID90655457
Molecular FormulaC21H18Cl2O
Molecular Weight357.28 g/mol
Exact Mass356.07
IUPAC Name2,4-dichloro-1-[[2-(2-phenylethyl)phenoxy]methyl]benzene
SMILESClc1ccc(COc2ccccc2CCc2ccccc2)c(Cl)c1
InChIInChI=1S/C21H18Cl2O/c22-19-13-12-18(20(23)14-19)15-24-21-9-5-4-8-17(21)11-10-16-6-2-1-3-7-16/h1-9,12-14H,10-11,15H2
InChIKeyIGZQJKHECSMYME-UHFFFAOYSA-N
XLogP6.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.28
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1-[[2-(2-phenylethyl)phenoxy]methyl]benzene?
The IUPAC name of 2,4-dichloro-1-[[2-(2-phenylethyl)phenoxy]methyl]benzene (CID 90655457) is 2,4-dichloro-1-[[2-(2-phenylethyl)phenoxy]methyl]benzene.
What is the SMILES notation for 2,4-dichloro-1-[[2-(2-phenylethyl)phenoxy]methyl]benzene?
The canonical SMILES for 2,4-dichloro-1-[[2-(2-phenylethyl)phenoxy]methyl]benzene is Clc1ccc(COc2ccccc2CCc2ccccc2)c(Cl)c1.
What is the InChIKey of 2,4-dichloro-1-[[2-(2-phenylethyl)phenoxy]methyl]benzene?
The InChIKey is IGZQJKHECSMYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2O/c22-19-13-12-18(20(23)14-19)15-24-21-9-5-4-8-17(21)11-10-16-6-2-1-3-7-16/h1-9,12-14H,10-11,15H2.
What are the key properties of 2,4-dichloro-1-[[2-(2-phenylethyl)phenoxy]methyl]benzene?
2,4-dichloro-1-[[2-(2-phenylethyl)phenoxy]methyl]benzene has a molecular weight of 357.28 g/mol, XLogP of 6.36, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1-[[2-(2-phenylethyl)phenoxy]methyl]benzene is sourced from PubChem (CID 90655457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).