2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-phenylethanol

C21H19ClO2 — CID 3054653

IUPAC2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-phenylethanol
SMILESOCC(Oc1ccc(Cc2ccc(Cl)cc2)cc1)c1ccccc1
InChIInChI=1S/C21H19ClO2/c22-19-10-6-16(7-11-19)14-17-8-12-20(13-9-17)24-21(15-23)18-4-2-1-3-5-18/h1-13,21,23H,14-15H2
InChIKeyVRRHKUJQICOAEB-UHFFFAOYSA-N
MW338.83 g/mol
LogP5.04
Rot. Bonds6

About 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-phenylethanol

2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-phenylethanol (PubChem CID 3054653) has the molecular formula C21H19ClO2 and a molecular weight of 338.83 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-phenylethanol.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-phenylethanol
PubChem CID3054653
Molecular FormulaC21H19ClO2
Molecular Weight338.83 g/mol
Exact Mass338.11
IUPAC Name2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-phenylethanol
SMILESOCC(Oc1ccc(Cc2ccc(Cl)cc2)cc1)c1ccccc1
InChIInChI=1S/C21H19ClO2/c22-19-10-6-16(7-11-19)14-17-8-12-20(13-9-17)24-21(15-23)18-4-2-1-3-5-18/h1-13,21,23H,14-15H2
InChIKeyVRRHKUJQICOAEB-UHFFFAOYSA-N
XLogP5.04
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.83
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-phenylethanol?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-phenylethanol (CID 3054653) is 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-phenylethanol.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-phenylethanol?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-phenylethanol is OCC(Oc1ccc(Cc2ccc(Cl)cc2)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-phenylethanol?
The InChIKey is VRRHKUJQICOAEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO2/c22-19-10-6-16(7-11-19)14-17-8-12-20(13-9-17)24-21(15-23)18-4-2-1-3-5-18/h1-13,21,23H,14-15H2.
What are the key properties of 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-phenylethanol?
2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-phenylethanol has a molecular weight of 338.83 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-phenylethanol is sourced from PubChem (CID 3054653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).