4-(4-chloro-N-methylanilino)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-formylbutanamide

C35H38ClFN4O6 — CID 143596590

About 4-(4-chloro-N-methylanilino)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-formylbutanamide

4-(4-chloro-N-methylanilino)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-formylbutanamide (PubChem CID 143596590) has the molecular formula C35H38ClFN4O6 and a molecular weight of 665.16 g/mol. Its IUPAC name is 4-(4-chloro-N-methylanilino)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-formylbutanamide.

Molecular Properties

• Compound Name: 4-(4-chloro-N-methylanilino)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-formylbutanamide
• PubChem CID: 143596590
• Molecular Formula: C35H38ClFN4O6
• Molecular Weight: 665.16 g/mol
• Exact Mass: 664.25
• IUPAC Name: 4-(4-chloro-N-methylanilino)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-formylbutanamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C(C=O)CCN(C)c4ccc(Cl)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C35H38ClFN4O6/c1-40(27-7-4-25(36)5-8-27)14-11-24(23-42)35(43)39-26-6-9-32(29(37)20-26)47-31-10-12-38-30-22-34(33(44-2)21-28(30)31)46-17-3-13-41-15-18-45-19-16-41/h4-10,12,20-24H,3,11,13-19H2,1-2H3,(H,39,43)
• InChIKey: ODAFKHSOTXEUKJ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 102.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.16
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-N-methylanilino)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-formylbutanamide?

The IUPAC name of 4-(4-chloro-N-methylanilino)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-formylbutanamide (CID 143596590) is 4-(4-chloro-N-methylanilino)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-formylbutanamide.

What is the SMILES notation for 4-(4-chloro-N-methylanilino)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-formylbutanamide?

The canonical SMILES for 4-(4-chloro-N-methylanilino)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-formylbutanamide is COc1cc2c(Oc3ccc(NC(=O)C(C=O)CCN(C)c4ccc(Cl)cc4)cc3F)ccnc2cc1OCCCN1CCOCC1.

What is the InChIKey of 4-(4-chloro-N-methylanilino)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-formylbutanamide?

The InChIKey is ODAFKHSOTXEUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38ClFN4O6/c1-40(27-7-4-25(36)5-8-27)14-11-24(23-42)35(43)39-26-6-9-32(29(37)20-26)47-31-10-12-38-30-22-34(33(44-2)21-28(30)31)46-17-3-13-41-15-18-45-19-16-41/h4-10,12,20-24H,3,11,13-19H2,1-2H3,(H,39,43).

What are the key properties of 4-(4-chloro-N-methylanilino)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-formylbutanamide?

4-(4-chloro-N-methylanilino)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-formylbutanamide has a molecular weight of 665.16 g/mol, XLogP of 6.21, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chloro-N-methylanilino)-N-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-2-formylbutanamide is sourced from PubChem (CID 143596590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).