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

C30H30N4O7 — CID 102232210

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

1-[4-methoxy-3-(3-nitrophenyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea (PubChem CID 102232210) has the molecular formula C30H30N4O7 and a molecular weight of 558.59 g/mol. Its IUPAC name is 1-[4-methoxy-3-(3-nitrophenyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea.

Molecular Properties

• Compound Name: 1-[4-methoxy-3-(3-nitrophenyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea
• PubChem CID: 102232210
• Molecular Formula: C30H30N4O7
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.21
• IUPAC Name: 1-[4-methoxy-3-(3-nitrophenyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea
• SMILES: COc1ccc(NC(=O)Nc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1-c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C30H30N4O7/c1-18-26(40-23-11-13-33(2)14-12-23)9-7-20-16-25(29(35)41-28(18)20)32-30(36)31-21-8-10-27(39-3)24(17-21)19-5-4-6-22(15-19)34(37)38/h4-10,15-17,23H,11-14H2,1-3H3,(H2,31,32,36)
• InChIKey: CWNQGKLTGVWZDZ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 136.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[4-methoxy-3-(3-nitrophenyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea (CID 102232210) is 1-[4-methoxy-3-(3-nitrophenyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea.

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

The canonical SMILES for 1-[4-methoxy-3-(3-nitrophenyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea is COc1ccc(NC(=O)Nc2cc3ccc(OC4CCN(C)CC4)c(C)c3oc2=O)cc1-c1cccc([N+](=O)[O-])c1.

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

The InChIKey is CWNQGKLTGVWZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O7/c1-18-26(40-23-11-13-33(2)14-12-23)9-7-20-16-25(29(35)41-28(18)20)32-30(36)31-21-8-10-27(39-3)24(17-21)19-5-4-6-22(15-19)34(37)38/h4-10,15-17,23H,11-14H2,1-3H3,(H2,31,32,36).

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

1-[4-methoxy-3-(3-nitrophenyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea has a molecular weight of 558.59 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methoxy-3-(3-nitrophenyl)phenyl]-3-[8-methyl-7-(1-methylpiperidin-4-yl)oxy-2-oxochromen-3-yl]urea is sourced from PubChem (CID 102232210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).