1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea

C32H32ClF3N4O6 — CID 139405646

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
SMILESCOCCN(C)CCCOc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2c2c1OCCO2
InChIInChI=1S/C32H32ClF3N4O6/c1-40(13-15-42-2)12-3-14-43-27-19-25-28(30-29(27)44-16-17-45-30)26(10-11-37-25)46-22-7-4-20(5-8-22)38-31(41)39-21-6-9-24(33)23(18-21)32(34,35)36/h4-11,18-19H,3,12-17H2,1-2H3,(H2,38,39,41)
InChIKeyKIBKMJXUMUVKHI-UHFFFAOYSA-N
MW661.08 g/mol
LogP7.46
Rot. Bonds12

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea (PubChem CID 139405646) has the molecular formula C32H32ClF3N4O6 and a molecular weight of 661.08 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
PubChem CID139405646
Molecular FormulaC32H32ClF3N4O6
Molecular Weight661.08 g/mol
Exact Mass660.20
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
SMILESCOCCN(C)CCCOc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2c2c1OCCO2
InChIInChI=1S/C32H32ClF3N4O6/c1-40(13-15-42-2)12-3-14-43-27-19-25-28(30-29(27)44-16-17-45-30)26(10-11-37-25)46-22-7-4-20(5-8-22)38-31(41)39-21-6-9-24(33)23(18-21)32(34,35)36/h4-11,18-19H,3,12-17H2,1-2H3,(H2,38,39,41)
InChIKeyKIBKMJXUMUVKHI-UHFFFAOYSA-N
XLogP7.46
TPSA103.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.08
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-[3-[2-methoxyethyl(methyl)amino]propoxy]-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-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea (CID 139405646) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-[3-[2-methoxyethyl(methyl)amino]propoxy]-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-[3-[2-methoxyethyl(methyl)amino]propoxy]-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-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea is COCCN(C)CCCOc1cc2nccc(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-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?
The InChIKey is KIBKMJXUMUVKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF3N4O6/c1-40(13-15-42-2)12-3-14-43-27-19-25-28(30-29(27)44-16-17-45-30)26(10-11-37-25)46-22-7-4-20(5-8-22)38-31(41)39-21-6-9-24(33)23(18-21)32(34,35)36/h4-11,18-19H,3,12-17H2,1-2H3,(H2,38,39,41).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea has a molecular weight of 661.08 g/mol, XLogP of 7.46, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-[3-[2-methoxyethyl(methyl)amino]propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea is sourced from PubChem (CID 139405646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).