1-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3-(4-propan-2-ylphenyl)urea

C31H29N3O4 — CID 59813824

About 1-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3-(4-propan-2-ylphenyl)urea

1-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 59813824) has the molecular formula C31H29N3O4 and a molecular weight of 507.59 g/mol. Its IUPAC name is 1-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

• Compound Name: 1-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3-(4-propan-2-ylphenyl)urea
• PubChem CID: 59813824
• Molecular Formula: C31H29N3O4
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.22
• IUPAC Name: 1-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3-(4-propan-2-ylphenyl)urea
• SMILES: COc1cc2nccc(Oc3ccc4c(NC(=O)Nc5ccc(C(C)C)cc5)cccc4c3)c2cc1OC
• InChI: InChI=1S/C31H29N3O4/c1-19(2)20-8-10-22(11-9-20)33-31(35)34-26-7-5-6-21-16-23(12-13-24(21)26)38-28-14-15-32-27-18-30(37-4)29(36-3)17-25(27)28/h5-19H,1-4H3,(H2,33,34,35)
• InChIKey: ZXDVBOMERJIQCC-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 81.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3-(4-propan-2-ylphenyl)urea?

The IUPAC name of 1-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3-(4-propan-2-ylphenyl)urea (CID 59813824) is 1-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3-(4-propan-2-ylphenyl)urea.

What is the SMILES notation for 1-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3-(4-propan-2-ylphenyl)urea?

The canonical SMILES for 1-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3-(4-propan-2-ylphenyl)urea is COc1cc2nccc(Oc3ccc4c(NC(=O)Nc5ccc(C(C)C)cc5)cccc4c3)c2cc1OC.

What is the InChIKey of 1-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3-(4-propan-2-ylphenyl)urea?

The InChIKey is ZXDVBOMERJIQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O4/c1-19(2)20-8-10-22(11-9-20)33-31(35)34-26-7-5-6-21-16-23(12-13-24(21)26)38-28-14-15-32-27-18-30(37-4)29(36-3)17-25(27)28/h5-19H,1-4H3,(H2,33,34,35).

What are the key properties of 1-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3-(4-propan-2-ylphenyl)urea?

1-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 507.59 g/mol, XLogP of 7.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(6,7-dimethoxyquinolin-4-yl)oxynaphthalen-1-yl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 59813824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).