3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-1-(oxan-4-yl)pyrrolidin-2-one

C16H19Cl2NO3 — CID 66621934

IUPAC3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-1-(oxan-4-yl)pyrrolidin-2-one
SMILESO=C1C(Cc2c(Cl)cc(O)cc2Cl)CCN1C1CCOCC1
InChIInChI=1S/C16H19Cl2NO3/c17-14-8-12(20)9-15(18)13(14)7-10-1-4-19(16(10)21)11-2-5-22-6-3-11/h8-11,20H,1-7H2
InChIKeyZCHLQYPZRUBTAZ-UHFFFAOYSA-N
MW344.24 g/mol
LogP3.27
Rot. Bonds3

About 3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-1-(oxan-4-yl)pyrrolidin-2-one

3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-1-(oxan-4-yl)pyrrolidin-2-one (PubChem CID 66621934) has the molecular formula C16H19Cl2NO3 and a molecular weight of 344.24 g/mol. Its IUPAC name is 3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-1-(oxan-4-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-1-(oxan-4-yl)pyrrolidin-2-one
PubChem CID66621934
Molecular FormulaC16H19Cl2NO3
Molecular Weight344.24 g/mol
Exact Mass343.07
IUPAC Name3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-1-(oxan-4-yl)pyrrolidin-2-one
SMILESO=C1C(Cc2c(Cl)cc(O)cc2Cl)CCN1C1CCOCC1
InChIInChI=1S/C16H19Cl2NO3/c17-14-8-12(20)9-15(18)13(14)7-10-1-4-19(16(10)21)11-2-5-22-6-3-11/h8-11,20H,1-7H2
InChIKeyZCHLQYPZRUBTAZ-UHFFFAOYSA-N
XLogP3.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.24
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-1-(oxan-4-yl)pyrrolidin-2-one?
The IUPAC name of 3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-1-(oxan-4-yl)pyrrolidin-2-one (CID 66621934) is 3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-1-(oxan-4-yl)pyrrolidin-2-one.
What is the SMILES notation for 3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-1-(oxan-4-yl)pyrrolidin-2-one?
The canonical SMILES for 3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-1-(oxan-4-yl)pyrrolidin-2-one is O=C1C(Cc2c(Cl)cc(O)cc2Cl)CCN1C1CCOCC1.
What is the InChIKey of 3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-1-(oxan-4-yl)pyrrolidin-2-one?
The InChIKey is ZCHLQYPZRUBTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO3/c17-14-8-12(20)9-15(18)13(14)7-10-1-4-19(16(10)21)11-2-5-22-6-3-11/h8-11,20H,1-7H2.
What are the key properties of 3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-1-(oxan-4-yl)pyrrolidin-2-one?
3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-1-(oxan-4-yl)pyrrolidin-2-one has a molecular weight of 344.24 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dichloro-4-hydroxyphenyl)methyl]-1-(oxan-4-yl)pyrrolidin-2-one is sourced from PubChem (CID 66621934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).