2,3-dichloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]benzamide

C20H20Cl3NO2 — CID 86716326

IUPAC2,3-dichloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]benzamide
SMILESO=C(NCC(c1ccc(Cl)cc1)C1CCOCC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C20H20Cl3NO2/c21-15-6-4-13(5-7-15)17(14-8-10-26-11-9-14)12-24-20(25)16-2-1-3-18(22)19(16)23/h1-7,14,17H,8-12H2,(H,24,25)
InChIKeyKTJQJDXYALLWBC-UHFFFAOYSA-N
MW412.74 g/mol
LogP5.59
Rot. Bonds5

About 2,3-dichloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]benzamide

2,3-dichloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]benzamide (PubChem CID 86716326) has the molecular formula C20H20Cl3NO2 and a molecular weight of 412.74 g/mol. Its IUPAC name is 2,3-dichloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name2,3-dichloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]benzamide
PubChem CID86716326
Molecular FormulaC20H20Cl3NO2
Molecular Weight412.74 g/mol
Exact Mass411.06
IUPAC Name2,3-dichloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]benzamide
SMILESO=C(NCC(c1ccc(Cl)cc1)C1CCOCC1)c1cccc(Cl)c1Cl
InChIInChI=1S/C20H20Cl3NO2/c21-15-6-4-13(5-7-15)17(14-8-10-26-11-9-14)12-24-20(25)16-2-1-3-18(22)19(16)23/h1-7,14,17H,8-12H2,(H,24,25)
InChIKeyKTJQJDXYALLWBC-UHFFFAOYSA-N
XLogP5.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.74
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]benzamide?
The IUPAC name of 2,3-dichloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]benzamide (CID 86716326) is 2,3-dichloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]benzamide.
What is the SMILES notation for 2,3-dichloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]benzamide?
The canonical SMILES for 2,3-dichloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]benzamide is O=C(NCC(c1ccc(Cl)cc1)C1CCOCC1)c1cccc(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]benzamide?
The InChIKey is KTJQJDXYALLWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3NO2/c21-15-6-4-13(5-7-15)17(14-8-10-26-11-9-14)12-24-20(25)16-2-1-3-18(22)19(16)23/h1-7,14,17H,8-12H2,(H,24,25).
What are the key properties of 2,3-dichloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]benzamide?
2,3-dichloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]benzamide has a molecular weight of 412.74 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[2-(4-chlorophenyl)-2-(oxan-4-yl)ethyl]benzamide is sourced from PubChem (CID 86716326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).