3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea

C39H34Cl2N6O8 — CID 158726565

About 3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea

3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea (PubChem CID 158726565) has the molecular formula C39H34Cl2N6O8 and a molecular weight of 785.64 g/mol. Its IUPAC name is 3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea.

Molecular Properties

• Compound Name: 3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea
• PubChem CID: 158726565
• Molecular Formula: C39H34Cl2N6O8
• Molecular Weight: 785.64 g/mol
• Exact Mass: 784.18
• IUPAC Name: 3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea
• SMILES: COc1cc2nccc(Oc3ccc(N)cc3Cl)c2cc1OC.COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)no4)cc3Cl)c2cc1OC
• InChI: InChI=1S/C22H19ClN4O5.C17H15ClN2O3/c1-12-8-21(32-27-12)26-22(28)25-13-4-5-18(15(23)9-13)31-17-6-7-24-16-11-20(30-3)19(29-2)10-14(16)17;1-21-16-8-11-13(9-17(16)22-2)20-6-5-14(11)23-15-4-3-10(19)7-12(15)18/h4-11H,1-3H3,(H2,25,26,28);3-9H,19H2,1-2H3
• InChIKey: IKONNNDIFSNYHX-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 174.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	785.64
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea?

The IUPAC name of 3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea (CID 158726565) is 3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea.

What is the SMILES notation for 3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea?

The canonical SMILES for 3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea is COc1cc2nccc(Oc3ccc(N)cc3Cl)c2cc1OC.COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)no4)cc3Cl)c2cc1OC.

What is the InChIKey of 3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea?

The InChIKey is IKONNNDIFSNYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O5.C17H15ClN2O3/c1-12-8-21(32-27-12)26-22(28)25-13-4-5-18(15(23)9-13)31-17-6-7-24-16-11-20(30-3)19(29-2)10-14(16)17;1-21-16-8-11-13(9-17(16)22-2)20-6-5-14(11)23-15-4-3-10(19)7-12(15)18/h4-11H,1-3H3,(H2,25,26,28);3-9H,19H2,1-2H3.

What are the key properties of 3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea?

3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea has a molecular weight of 785.64 g/mol, XLogP of 9.92, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;1-[3-chloro-4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea is sourced from PubChem (CID 158726565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).