7-(3-chloropropoxy)-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;1,1-dioxothiolan-3-amine;7-[3-[(1,1-dioxothiolan-3-yl)amino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;methane

C63H69ClN8O12S2 — CID 158047859

About 7-(3-chloropropoxy)-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;1,1-dioxothiolan-3-amine;7-[3-[(1,1-dioxothiolan-3-yl)amino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;methane

7-(3-chloropropoxy)-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;1,1-dioxothiolan-3-amine;7-[3-[(1,1-dioxothiolan-3-yl)amino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;methane (PubChem CID 158047859) has the molecular formula C63H69ClN8O12S2 and a molecular weight of 1229.88 g/mol. Its IUPAC name is 7-(3-chloropropoxy)-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;1,1-dioxothiolan-3-amine;7-[3-[(1,1-dioxothiolan-3-yl)amino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;methane.

Molecular Properties

• Compound Name: 7-(3-chloropropoxy)-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;1,1-dioxothiolan-3-amine;7-[3-[(1,1-dioxothiolan-3-yl)amino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;methane
• PubChem CID: 158047859
• Molecular Formula: C63H69ClN8O12S2
• Molecular Weight: 1229.88 g/mol
• Exact Mass: 1228.42
• IUPAC Name: 7-(3-chloropropoxy)-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;1,1-dioxothiolan-3-amine;7-[3-[(1,1-dioxothiolan-3-yl)amino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;methane
• SMILES: C.COc1cc2c(Nc3ccc(Oc4ccccc4OC)cc3)c(C#N)cnc2cc1OCCCCl.COc1cc2c(Nc3ccc(Oc4ccccc4OC)cc3)c(C#N)cnc2cc1OCCCNC1CCS(=O)(=O)C1.NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C31H32N4O6S.C27H24ClN3O4.C4H9NO2S.CH4/c1-38-27-6-3-4-7-28(27)41-24-10-8-22(9-11-24)35-31-21(18-32)19-34-26-17-30(29(39-2)16-25(26)31)40-14-5-13-33-23-12-15-42(36,37)20-23;1-32-23-6-3-4-7-24(23)35-20-10-8-19(9-11-20)31-27-18(16-29)17-30-22-15-26(34-13-5-12-28)25(33-2)14-21(22)27;5-4-1-2-8(6,7)3-4;/h3-4,6-11,16-17,19,23,33H,5,12-15,20H2,1-2H3,(H,34,35);3-4,6-11,14-15,17H,5,12-13H2,1-2H3,(H,30,31);4H,1-3,5H2;1H4
• InChIKey: FJCZHZQTEYHDKE-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 277.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.88
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(3-chloropropoxy)-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;1,1-dioxothiolan-3-amine;7-[3-[(1,1-dioxothiolan-3-yl)amino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;methane?

The IUPAC name of 7-(3-chloropropoxy)-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;1,1-dioxothiolan-3-amine;7-[3-[(1,1-dioxothiolan-3-yl)amino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;methane (CID 158047859) is 7-(3-chloropropoxy)-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;1,1-dioxothiolan-3-amine;7-[3-[(1,1-dioxothiolan-3-yl)amino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;methane.

What is the SMILES notation for 7-(3-chloropropoxy)-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;1,1-dioxothiolan-3-amine;7-[3-[(1,1-dioxothiolan-3-yl)amino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;methane?

The canonical SMILES for 7-(3-chloropropoxy)-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;1,1-dioxothiolan-3-amine;7-[3-[(1,1-dioxothiolan-3-yl)amino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;methane is C.COc1cc2c(Nc3ccc(Oc4ccccc4OC)cc3)c(C#N)cnc2cc1OCCCCl.COc1cc2c(Nc3ccc(Oc4ccccc4OC)cc3)c(C#N)cnc2cc1OCCCNC1CCS(=O)(=O)C1.NC1CCS(=O)(=O)C1.

What is the InChIKey of 7-(3-chloropropoxy)-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;1,1-dioxothiolan-3-amine;7-[3-[(1,1-dioxothiolan-3-yl)amino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;methane?

The InChIKey is FJCZHZQTEYHDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O6S.C27H24ClN3O4.C4H9NO2S.CH4/c1-38-27-6-3-4-7-28(27)41-24-10-8-22(9-11-24)35-31-21(18-32)19-34-26-17-30(29(39-2)16-25(26)31)40-14-5-13-33-23-12-15-42(36,37)20-23;1-32-23-6-3-4-7-24(23)35-20-10-8-19(9-11-20)31-27-18(16-29)17-30-22-15-26(34-13-5-12-28)25(33-2)14-21(22)27;5-4-1-2-8(6,7)3-4;/h3-4,6-11,16-17,19,23,33H,5,12-15,20H2,1-2H3,(H,34,35);3-4,6-11,14-15,17H,5,12-13H2,1-2H3,(H,30,31);4H,1-3,5H2;1H4.

What are the key properties of 7-(3-chloropropoxy)-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;1,1-dioxothiolan-3-amine;7-[3-[(1,1-dioxothiolan-3-yl)amino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;methane?

7-(3-chloropropoxy)-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;1,1-dioxothiolan-3-amine;7-[3-[(1,1-dioxothiolan-3-yl)amino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;methane has a molecular weight of 1229.88 g/mol, XLogP of 11.64, 22 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-chloropropoxy)-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;1,1-dioxothiolan-3-amine;7-[3-[(1,1-dioxothiolan-3-yl)amino]propoxy]-6-methoxy-4-[4-(2-methoxyphenoxy)anilino]quinoline-3-carbonitrile;methane is sourced from PubChem (CID 158047859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).