[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate

C22H16Cl2N2O4 — CID 3879037

About [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate (PubChem CID 3879037) has the molecular formula C22H16Cl2N2O4 and a molecular weight of 443.29 g/mol. Its IUPAC name is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate.

Molecular Properties

• Compound Name: [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
• PubChem CID: 3879037
• Molecular Formula: C22H16Cl2N2O4
• Molecular Weight: 443.29 g/mol
• Exact Mass: 442.05
• IUPAC Name: [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
• SMILES: CC(OC(=O)C1c2ccccc2Oc2ccccc21)C(=O)Nc1ncc(Cl)cc1Cl
• InChI: InChI=1S/C22H16Cl2N2O4/c1-12(21(27)26-20-16(24)10-13(23)11-25-20)29-22(28)19-14-6-2-4-8-17(14)30-18-9-5-3-7-15(18)19/h2-12,19H,1H3,(H,25,26,27)
• InChIKey: CNTYTFVSDMNYKY-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.29
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate?

The IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate (CID 3879037) is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate.

What is the SMILES notation for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate?

The canonical SMILES for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate is CC(OC(=O)C1c2ccccc2Oc2ccccc21)C(=O)Nc1ncc(Cl)cc1Cl.

What is the InChIKey of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate?

The InChIKey is CNTYTFVSDMNYKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N2O4/c1-12(21(27)26-20-16(24)10-13(23)11-25-20)29-22(28)19-14-6-2-4-8-17(14)30-18-9-5-3-7-15(18)19/h2-12,19H,1H3,(H,25,26,27).

What are the key properties of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate?

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate has a molecular weight of 443.29 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate is sourced from PubChem (CID 3879037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).