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

C30H31N3O5 — CID 118064397

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

1-[3-(3-methoxyphenyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea (PubChem CID 118064397) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is 1-[3-(3-methoxyphenyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(3-methoxyphenyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea
• PubChem CID: 118064397
• Molecular Formula: C30H31N3O5
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.23
• IUPAC Name: 1-[3-(3-methoxyphenyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea
• SMILES: COc1cccc(-c2cccc(NC(=O)Nc3cc4ccc(OC5CCN(C)CC5)c(C)c4oc3=O)c2)c1
• InChI: InChI=1S/C30H31N3O5/c1-19-27(37-24-12-14-33(2)15-13-24)11-10-22-18-26(29(34)38-28(19)22)32-30(35)31-23-8-4-6-20(16-23)21-7-5-9-25(17-21)36-3/h4-11,16-18,24H,12-15H2,1-3H3,(H2,31,32,35)
• InChIKey: FIQOIHVQOBHRSE-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 93.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[3-(3-methoxyphenyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea (CID 118064397) is 1-[3-(3-methoxyphenyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea.

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

The canonical SMILES for 1-[3-(3-methoxyphenyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea is COc1cccc(-c2cccc(NC(=O)Nc3cc4ccc(OC5CCN(C)CC5)c(C)c4oc3=O)c2)c1.

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

The InChIKey is FIQOIHVQOBHRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-19-27(37-24-12-14-33(2)15-13-24)11-10-22-18-26(29(34)38-28(19)22)32-30(35)31-23-8-4-6-20(16-23)21-7-5-9-25(17-21)36-3/h4-11,16-18,24H,12-15H2,1-3H3,(H2,31,32,35).

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

1-[3-(3-methoxyphenyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea has a molecular weight of 513.59 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-methoxyphenyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea is sourced from PubChem (CID 118064397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).