2-(2,4-dichlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide

C40H34Cl2F2N4O4 — CID 71697982

About 2-(2,4-dichlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide

2-(2,4-dichlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide (PubChem CID 71697982) has the molecular formula C40H34Cl2F2N4O4 and a molecular weight of 743.64 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide
• PubChem CID: 71697982
• Molecular Formula: C40H34Cl2F2N4O4
• Molecular Weight: 743.64 g/mol
• Exact Mass: 742.19
• IUPAC Name: 2-(2,4-dichlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(Cl)cc5Cl)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCCCC1
• InChI: InChI=1S/C40H34Cl2F2N4O4/c1-50-38-22-30-34(23-39(38)51-17-5-16-48-14-3-2-4-15-48)45-13-12-36(30)52-37-11-8-26(20-32(37)44)46-40(49)29-21-35(27-9-6-24(41)18-31(27)42)47-33-10-7-25(43)19-28(29)33/h6-13,18-23H,2-5,14-17H2,1H3,(H,46,49)
• InChIKey: WTRKXSWNJPFRGC-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.64
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	1
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 2-(2,4-dichlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide?

The IUPAC name of 2-(2,4-dichlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide (CID 71697982) is 2-(2,4-dichlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide.

What is the SMILES notation for 2-(2,4-dichlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide?

The canonical SMILES for 2-(2,4-dichlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4cc(-c5ccc(Cl)cc5Cl)nc5ccc(F)cc45)cc3F)ccnc2cc1OCCCN1CCCCC1.

What is the InChIKey of 2-(2,4-dichlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide?

The InChIKey is WTRKXSWNJPFRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34Cl2F2N4O4/c1-50-38-22-30-34(23-39(38)51-17-5-16-48-14-3-2-4-15-48)45-13-12-36(30)52-37-11-8-26(20-32(37)44)46-40(49)29-21-35(27-9-6-24(41)18-31(27)42)47-33-10-7-25(43)19-28(29)33/h6-13,18-23H,2-5,14-17H2,1H3,(H,46,49).

What are the key properties of 2-(2,4-dichlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide?

2-(2,4-dichlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide has a molecular weight of 743.64 g/mol, XLogP of 10.34, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenyl)-6-fluoro-N-[3-fluoro-4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]quinoline-4-carboxamide is sourced from PubChem (CID 71697982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).