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

C33H33ClF3N5O5 — CID 139405629

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
SMILESCN1CCN(CCCOc2cc3nccc(Oc4ccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc4)c3c3c2OCCO3)CC1
InChIInChI=1S/C33H33ClF3N5O5/c1-41-12-14-42(15-13-41)11-2-16-44-28-20-26-29(31-30(28)45-17-18-46-31)27(9-10-38-26)47-23-6-3-21(4-7-23)39-32(43)40-22-5-8-25(34)24(19-22)33(35,36)37/h3-10,19-20H,2,11-18H2,1H3,(H2,39,40,43)
InChIKeyRKNRUUSVFAMXDP-UHFFFAOYSA-N
MW672.10 g/mol
LogP7.13
Rot. Bonds9

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-[3-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea (PubChem CID 139405629) has the molecular formula C33H33ClF3N5O5 and a molecular weight of 672.10 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-[3-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
PubChem CID139405629
Molecular FormulaC33H33ClF3N5O5
Molecular Weight672.10 g/mol
Exact Mass671.21
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea
SMILESCN1CCN(CCCOc2cc3nccc(Oc4ccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc4)c3c3c2OCCO3)CC1
InChIInChI=1S/C33H33ClF3N5O5/c1-41-12-14-42(15-13-41)11-2-16-44-28-20-26-29(31-30(28)45-17-18-46-31)27(9-10-38-26)47-23-6-3-21(4-7-23)39-32(43)40-22-5-8-25(34)24(19-22)33(35,36)37/h3-10,19-20H,2,11-18H2,1H3,(H2,39,40,43)
InChIKeyRKNRUUSVFAMXDP-UHFFFAOYSA-N
XLogP7.13
TPSA97.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.10
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-[3-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea (CID 139405629) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-[3-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea is CN1CCN(CCCOc2cc3nccc(Oc4ccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc4)c3c3c2OCCO3)CC1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-[3-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea?
The InChIKey is RKNRUUSVFAMXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClF3N5O5/c1-41-12-14-42(15-13-41)11-2-16-44-28-20-26-29(31-30(28)45-17-18-46-31)27(9-10-38-26)47-23-6-3-21(4-7-23)39-32(43)40-22-5-8-25(34)24(19-22)33(35,36)37/h3-10,19-20H,2,11-18H2,1H3,(H2,39,40,43).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[[5-[3-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea has a molecular weight of 672.10 g/mol, XLogP of 7.13, 9 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-(4-methylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]urea is sourced from PubChem (CID 139405629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).