1-[2-chloro-4-[7-(3-chloropropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea

C26H31Cl2N3O4 — CID 23022693

About 1-[2-chloro-4-[7-(3-chloropropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea

1-[2-chloro-4-[7-(3-chloropropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea (PubChem CID 23022693) has the molecular formula C26H31Cl2N3O4 and a molecular weight of 520.46 g/mol. Its IUPAC name is 1-[2-chloro-4-[7-(3-chloropropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[7-(3-chloropropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea
• PubChem CID: 23022693
• Molecular Formula: C26H31Cl2N3O4
• Molecular Weight: 520.46 g/mol
• Exact Mass: 519.17
• IUPAC Name: 1-[2-chloro-4-[7-(3-chloropropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea
• SMILES: COc1cc2c(Oc3ccc(NC(=O)NCCC(C)(C)C)c(Cl)c3)ccnc2cc1OCCCCl
• InChI: InChI=1S/C26H31Cl2N3O4/c1-26(2,3)9-12-30-25(32)31-20-7-6-17(14-19(20)28)35-22-8-11-29-21-16-24(34-13-5-10-27)23(33-4)15-18(21)22/h6-8,11,14-16H,5,9-10,12-13H2,1-4H3,(H2,30,31,32)
• InChIKey: XZQOJFCQNRZJNY-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 81.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.46
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[7-(3-chloropropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea?

The IUPAC name of 1-[2-chloro-4-[7-(3-chloropropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea (CID 23022693) is 1-[2-chloro-4-[7-(3-chloropropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea.

What is the SMILES notation for 1-[2-chloro-4-[7-(3-chloropropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea?

The canonical SMILES for 1-[2-chloro-4-[7-(3-chloropropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea is COc1cc2c(Oc3ccc(NC(=O)NCCC(C)(C)C)c(Cl)c3)ccnc2cc1OCCCCl.

What is the InChIKey of 1-[2-chloro-4-[7-(3-chloropropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea?

The InChIKey is XZQOJFCQNRZJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N3O4/c1-26(2,3)9-12-30-25(32)31-20-7-6-17(14-19(20)28)35-22-8-11-29-21-16-24(34-13-5-10-27)23(33-4)15-18(21)22/h6-8,11,14-16H,5,9-10,12-13H2,1-4H3,(H2,30,31,32).

What are the key properties of 1-[2-chloro-4-[7-(3-chloropropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea?

1-[2-chloro-4-[7-(3-chloropropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea has a molecular weight of 520.46 g/mol, XLogP of 7.25, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[7-(3-chloropropoxy)-6-methoxyquinolin-4-yl]oxyphenyl]-3-(3,3-dimethylbutyl)urea is sourced from PubChem (CID 23022693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).