5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one

C24H28Cl2N2O3 — CID 23028914

IUPAC5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one
SMILESCCOc1ccc(Cl)c(CC2CCN(CC3CN(c4ccc(Cl)cc4)C(=O)O3)CC2)c1
InChIInChI=1S/C24H28Cl2N2O3/c1-2-30-21-7-8-23(26)18(14-21)13-17-9-11-27(12-10-17)15-22-16-28(24(29)31-22)20-5-3-19(25)4-6-20/h3-8,14,17,22H,2,9-13,15-16H2,1H3
InChIKeyVKNMOHQPIITXKD-UHFFFAOYSA-N
MW463.41 g/mol
LogP5.67
Rot. Bonds7

About 5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one

5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one (PubChem CID 23028914) has the molecular formula C24H28Cl2N2O3 and a molecular weight of 463.41 g/mol. Its IUPAC name is 5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one
PubChem CID23028914
Molecular FormulaC24H28Cl2N2O3
Molecular Weight463.41 g/mol
Exact Mass462.15
IUPAC Name5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one
SMILESCCOc1ccc(Cl)c(CC2CCN(CC3CN(c4ccc(Cl)cc4)C(=O)O3)CC2)c1
InChIInChI=1S/C24H28Cl2N2O3/c1-2-30-21-7-8-23(26)18(14-21)13-17-9-11-27(12-10-17)15-22-16-28(24(29)31-22)20-5-3-19(25)4-6-20/h3-8,14,17,22H,2,9-13,15-16H2,1H3
InChIKeyVKNMOHQPIITXKD-UHFFFAOYSA-N
XLogP5.67
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.41
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one?
The IUPAC name of 5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one (CID 23028914) is 5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one is CCOc1ccc(Cl)c(CC2CCN(CC3CN(c4ccc(Cl)cc4)C(=O)O3)CC2)c1.
What is the InChIKey of 5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one?
The InChIKey is VKNMOHQPIITXKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O3/c1-2-30-21-7-8-23(26)18(14-21)13-17-9-11-27(12-10-17)15-22-16-28(24(29)31-22)20-5-3-19(25)4-6-20/h3-8,14,17,22H,2,9-13,15-16H2,1H3.
What are the key properties of 5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one?
5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one has a molecular weight of 463.41 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-chloro-5-ethoxyphenyl)methyl]piperidin-1-yl]methyl]-3-(4-chlorophenyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 23028914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).