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

C32H31ClF3N3O6 — CID 155384691

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-(6-methoxyhexoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea (PubChem CID 155384691) has the molecular formula C32H31ClF3N3O6 and a molecular weight of 646.06 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-3-[4-[[5-(6-methoxyhexoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
• PubChem CID: 155384691
• Molecular Formula: C32H31ClF3N3O6
• Molecular Weight: 646.06 g/mol
• Exact Mass: 645.19
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-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(F)(F)F)c4)cc3)c2c2c1OCCO2
• InChI: InChI=1S/C32H31ClF3N3O6/c1-41-14-4-2-3-5-15-42-27-19-25-28(30-29(27)43-16-17-44-30)26(12-13-37-25)45-22-9-6-20(7-10-22)38-31(40)39-21-8-11-24(33)23(18-21)32(34,35)36/h6-13,18-19H,2-5,14-17H2,1H3,(H2,38,39,40)
• InChIKey: VCVBZFUMOGALEA-UHFFFAOYSA-N
• XLogP: 8.70
• TPSA: 100.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.06
LogP ≤ 5	8.70
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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-3-[4-[[5-(6-methoxyhexoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea (CID 155384691) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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(F)(F)F)c4)cc3)c2c2c1OCCO2.

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

The InChIKey is VCVBZFUMOGALEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF3N3O6/c1-41-14-4-2-3-5-15-42-27-19-25-28(30-29(27)43-16-17-44-30)26(12-13-37-25)45-22-9-6-20(7-10-22)38-31(40)39-21-8-11-24(33)23(18-21)32(34,35)36/h6-13,18-19H,2-5,14-17H2,1H3,(H2,38,39,40).

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-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 646.06 g/mol, XLogP of 8.70, 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-(trifluoromethyl)phenyl]-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 155384691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).