1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;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]propan-2-one

C71H70Cl2F6N6O11 — CID 158602423

About 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;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]propan-2-one

1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;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]propan-2-one (PubChem CID 158602423) has the molecular formula C71H70Cl2F6N6O11 and a molecular weight of 1368.27 g/mol. Its IUPAC name is 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;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]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;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]propan-2-one
• PubChem CID: 158602423
• Molecular Formula: C71H70Cl2F6N6O11
• Molecular Weight: 1368.27 g/mol
• Exact Mass: 1366.44
• IUPAC Name: 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;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]propan-2-one
• SMILES: CC(=O)N1CCN(CCCOc2cc3nccc(Oc4ccc(CC(=O)Cc5ccc(Cl)c(C(F)(F)F)c5)cc4)c3c3c2OCCO3)CC1.CN1CCN(CCCOc2cc3nccc(Oc4ccc(CC(=O)Cc5ccc(Cl)c(C(F)(F)F)c5)cc4)c3c3c2OCCO3)CC1
• InChI: InChI=1S/C36H35ClF3N3O6.C35H35ClF3N3O5/c1-23(44)43-14-12-42(13-15-43)11-2-16-46-32-22-30-33(35-34(32)47-17-18-48-35)31(9-10-41-30)49-27-6-3-24(4-7-27)19-26(45)20-25-5-8-29(37)28(21-25)36(38,39)40;1-41-12-14-42(15-13-41)11-2-16-44-31-22-29-32(34-33(31)45-17-18-46-34)30(9-10-40-29)47-26-6-3-23(4-7-26)19-25(43)20-24-5-8-28(36)27(21-24)35(37,38)39/h3-10,21-22H,2,11-20H2,1H3;3-10,21-22H,2,11-20H2,1H3
• InChIKey: HVUOZKCQKVFWEQ-UHFFFAOYSA-N
• XLogP: 13.60
• TPSA: 163.79 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1368.27
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;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]propan-2-one?

The IUPAC name of 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;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]propan-2-one (CID 158602423) is 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;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]propan-2-one.

What is the SMILES notation for 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;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]propan-2-one?

The canonical SMILES for 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;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]propan-2-one is CC(=O)N1CCN(CCCOc2cc3nccc(Oc4ccc(CC(=O)Cc5ccc(Cl)c(C(F)(F)F)c5)cc4)c3c3c2OCCO3)CC1.CN1CCN(CCCOc2cc3nccc(Oc4ccc(CC(=O)Cc5ccc(Cl)c(C(F)(F)F)c5)cc4)c3c3c2OCCO3)CC1.

What is the InChIKey of 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;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]propan-2-one?

The InChIKey is HVUOZKCQKVFWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClF3N3O6.C35H35ClF3N3O5/c1-23(44)43-14-12-42(13-15-43)11-2-16-46-32-22-30-33(35-34(32)47-17-18-48-35)31(9-10-41-30)49-27-6-3-24(4-7-27)19-26(45)20-25-5-8-29(37)28(21-25)36(38,39)40;1-41-12-14-42(15-13-41)11-2-16-44-31-22-29-32(34-33(31)45-17-18-46-34)30(9-10-40-29)47-26-6-3-23(4-7-26)19-25(43)20-24-5-8-28(36)27(21-24)35(37,38)39/h3-10,21-22H,2,11-20H2,1H3;3-10,21-22H,2,11-20H2,1H3.

What are the key properties of 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;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]propan-2-one?

1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;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]propan-2-one has a molecular weight of 1368.27 g/mol, XLogP of 13.60, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-[3-(4-acetylpiperazin-1-yl)propoxy]-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]propan-2-one;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]propan-2-one is sourced from PubChem (CID 158602423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).