[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C22H20Cl2N2O5 — CID 4127738

IUPAC[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCC(=O)Nc1cccc(Cl)c1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20Cl2N2O5/c1-12(2)10-17(26-20(28)13-6-3-4-7-14(13)21(26)29)22(30)31-11-18(27)25-16-9-5-8-15(23)19(16)24/h3-9,12,17H,10-11H2,1-2H3,(H,25,27)
InChIKeyFZOFGHWGDWBWHM-UHFFFAOYSA-N
MW463.32 g/mol
LogP4.19
Rot. Bonds7

About [2-(2,3-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 4127738) has the molecular formula C22H20Cl2N2O5 and a molecular weight of 463.32 g/mol. Its IUPAC name is [2-(2,3-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID4127738
Molecular FormulaC22H20Cl2N2O5
Molecular Weight463.32 g/mol
Exact Mass462.07
IUPAC Name[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCC(=O)Nc1cccc(Cl)c1Cl)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H20Cl2N2O5/c1-12(2)10-17(26-20(28)13-6-3-4-7-14(13)21(26)29)22(30)31-11-18(27)25-16-9-5-8-15(23)19(16)24/h3-9,12,17H,10-11H2,1-2H3,(H,25,27)
InChIKeyFZOFGHWGDWBWHM-UHFFFAOYSA-N
XLogP4.19
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.32
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of [2-(2,3-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 4127738) is [2-(2,3-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for [2-(2,3-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for [2-(2,3-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)CC(C(=O)OCC(=O)Nc1cccc(Cl)c1Cl)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-(2,3-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is FZOFGHWGDWBWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O5/c1-12(2)10-17(26-20(28)13-6-3-4-7-14(13)21(26)29)22(30)31-11-18(27)25-16-9-5-8-15(23)19(16)24/h3-9,12,17H,10-11H2,1-2H3,(H,25,27).
What are the key properties of [2-(2,3-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
[2-(2,3-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 463.32 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dichloroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 4127738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).