1-(4-chloro-3-methylphenyl)-3-[4-[[5-(6-methoxyhexoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea

C32H34ClN3O6 — CID 160943592

About 1-(4-chloro-3-methylphenyl)-3-[4-[[5-(6-methoxyhexoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea

1-(4-chloro-3-methylphenyl)-3-[4-[[5-(6-methoxyhexoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea (PubChem CID 160943592) has the molecular formula C32H34ClN3O6 and a molecular weight of 592.09 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-3-[4-[[5-(6-methoxyhexoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-(4-chloro-3-methylphenyl)-3-[4-[[5-(6-methoxyhexoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
• PubChem CID: 160943592
• Molecular Formula: C32H34ClN3O6
• Molecular Weight: 592.09 g/mol
• Exact Mass: 591.21
• IUPAC Name: 1-(4-chloro-3-methylphenyl)-3-[4-[[5-(6-methoxyhexoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
• SMILES: COCCCCCCOc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C)c4)cc3)c2c2c1OCCO2
• InChI: InChI=1S/C32H34ClN3O6/c1-21-19-23(9-12-25(21)33)36-32(37)35-22-7-10-24(11-8-22)42-27-13-14-34-26-20-28(39-16-6-4-3-5-15-38-2)30-31(29(26)27)41-18-17-40-30/h7-14,19-20H,3-6,15-18H2,1-2H3,(H2,35,36,37)
• InChIKey: RZYWHCQGPQVDDB-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 100.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.09
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenyl)-3-[4-[[5-(6-methoxyhexoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?

The IUPAC name of 1-(4-chloro-3-methylphenyl)-3-[4-[[5-(6-methoxyhexoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea (CID 160943592) is 1-(4-chloro-3-methylphenyl)-3-[4-[[5-(6-methoxyhexoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea.

What is the SMILES notation for 1-(4-chloro-3-methylphenyl)-3-[4-[[5-(6-methoxyhexoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?

The canonical SMILES for 1-(4-chloro-3-methylphenyl)-3-[4-[[5-(6-methoxyhexoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea is COCCCCCCOc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C)c4)cc3)c2c2c1OCCO2.

What is the InChIKey of 1-(4-chloro-3-methylphenyl)-3-[4-[[5-(6-methoxyhexoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?

The InChIKey is RZYWHCQGPQVDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN3O6/c1-21-19-23(9-12-25(21)33)36-32(37)35-22-7-10-24(11-8-22)42-27-13-14-34-26-20-28(39-16-6-4-3-5-15-38-2)30-31(29(26)27)41-18-17-40-30/h7-14,19-20H,3-6,15-18H2,1-2H3,(H2,35,36,37).

What are the key properties of 1-(4-chloro-3-methylphenyl)-3-[4-[[5-(6-methoxyhexoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?

1-(4-chloro-3-methylphenyl)-3-[4-[[5-(6-methoxyhexoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea has a molecular weight of 592.09 g/mol, XLogP of 7.99, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-3-methylphenyl)-3-[4-[[5-(6-methoxyhexoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea is sourced from PubChem (CID 160943592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).