1-(4-chloro-3-methylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea

C24H26ClN3O4 — CID 118064211

About 1-(4-chloro-3-methylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea

1-(4-chloro-3-methylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea (PubChem CID 118064211) has the molecular formula C24H26ClN3O4 and a molecular weight of 455.94 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea.

Molecular Properties

• Compound Name: 1-(4-chloro-3-methylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea
• PubChem CID: 118064211
• Molecular Formula: C24H26ClN3O4
• Molecular Weight: 455.94 g/mol
• Exact Mass: 455.16
• IUPAC Name: 1-(4-chloro-3-methylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea
• SMILES: Cc1cc(NC(=O)Nc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)ccc1Cl
• InChI: InChI=1S/C24H26ClN3O4/c1-14-12-17(5-6-19(14)25)26-24(30)27-20-13-16-4-7-21(15(2)22(16)32-23(20)29)31-18-8-10-28(3)11-9-18/h4-7,12-13,18H,8-11H2,1-3H3,(H2,26,27,30)
• InChIKey: UEUQLJHAGJNBIG-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 83.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.94
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea?

The IUPAC name of 1-(4-chloro-3-methylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea (CID 118064211) is 1-(4-chloro-3-methylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea.

What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea?

The canonical SMILES for 1-(4-chloro-3-methylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea is Cc1cc(NC(=O)Nc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)ccc1Cl.

What is the InChIKey of 1-(4-chloro-3-methylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea?

The InChIKey is UEUQLJHAGJNBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O4/c1-14-12-17(5-6-19(14)25)26-24(30)27-20-13-16-4-7-21(15(2)22(16)32-23(20)29)31-18-8-10-28(3)11-9-18/h4-7,12-13,18H,8-11H2,1-3H3,(H2,26,27,30).

What are the key properties of 1-(4-chloro-3-methylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea?

1-(4-chloro-3-methylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea has a molecular weight of 455.94 g/mol, XLogP of 5.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-3-methylphenyl)-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea is sourced from PubChem (CID 118064211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).