[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate

C23H15Cl2N3O5 — CID 16500610

IUPAC[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCC(OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C23H15Cl2N3O5/c1-12(20(29)27-19-18(25)10-14(24)11-26-19)33-23(32)13-6-8-15(9-7-13)28-21(30)16-4-2-3-5-17(16)22(28)31/h2-12H,1H3,(H,26,27,29)
InChIKeyZQOREBJXWLOADI-UHFFFAOYSA-N
MW484.30 g/mol
LogP4.37
Rot. Bonds5

About [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 16500610) has the molecular formula C23H15Cl2N3O5 and a molecular weight of 484.30 g/mol. Its IUPAC name is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
PubChem CID16500610
Molecular FormulaC23H15Cl2N3O5
Molecular Weight484.30 g/mol
Exact Mass483.04
IUPAC Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
SMILESCC(OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C23H15Cl2N3O5/c1-12(20(29)27-19-18(25)10-14(24)11-26-19)33-23(32)13-6-8-15(9-7-13)28-21(30)16-4-2-3-5-17(16)22(28)31/h2-12H,1H3,(H,26,27,29)
InChIKeyZQOREBJXWLOADI-UHFFFAOYSA-N
XLogP4.37
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.30
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 2624812
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7814807
[(2R)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-methoxybenzoate
CID 2510423
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-formylbenzoate
CID 7966457
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzoate
CID 16502093
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 16524070
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 55418408
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 25377845
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953594
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 4540567
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4026490
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513518

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate (CID 16500610) is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate is CC(OC(=O)c1ccc(N2C(=O)c3ccccc3C2=O)cc1)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is ZQOREBJXWLOADI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N3O5/c1-12(20(29)27-19-18(25)10-14(24)11-26-19)33-23(32)13-6-8-15(9-7-13)28-21(30)16-4-2-3-5-17(16)22(28)31/h2-12H,1H3,(H,26,27,29).
What are the key properties of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate?
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 484.30 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-(1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 16500610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).