(2E,4Z)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-5-(4-fluoro-N-methylanilino)-2-formyl-4-(oxan-4-ylmethyl)penta-2,4-dienamide

C35H35FN4O6 — CID 139336960

About (2E,4Z)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-5-(4-fluoro-N-methylanilino)-2-formyl-4-(oxan-4-ylmethyl)penta-2,4-dienamide

(2E,4Z)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-5-(4-fluoro-N-methylanilino)-2-formyl-4-(oxan-4-ylmethyl)penta-2,4-dienamide (PubChem CID 139336960) has the molecular formula C35H35FN4O6 and a molecular weight of 626.69 g/mol. Its IUPAC name is (2E,4Z)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-5-(4-fluoro-N-methylanilino)-2-formyl-4-(oxan-4-ylmethyl)penta-2,4-dienamide.

Molecular Properties

• Compound Name: (2E,4Z)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-5-(4-fluoro-N-methylanilino)-2-formyl-4-(oxan-4-ylmethyl)penta-2,4-dienamide
• PubChem CID: 139336960
• Molecular Formula: C35H35FN4O6
• Molecular Weight: 626.69 g/mol
• Exact Mass: 626.25
• IUPAC Name: (2E,4Z)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-5-(4-fluoro-N-methylanilino)-2-formyl-4-(oxan-4-ylmethyl)penta-2,4-dienamide
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)/C(C=O)=C/C(=C\N(C)c4ccc(F)cc4)CC4CCOCC4)nc3)c2cc1OC
• InChI: InChI=1S/C35H35FN4O6/c1-40(27-6-4-26(36)5-7-27)21-24(16-23-11-14-45-15-12-23)17-25(22-41)35(42)39-34-9-8-28(20-38-34)46-31-10-13-37-30-19-33(44-3)32(43-2)18-29(30)31/h4-10,13,17-23H,11-12,14-16H2,1-3H3,(H,38,39,42)/b24-21-,25-17+
• InChIKey: USLXOUGQYLZBKR-ZTGDYWFSSA-N
• XLogP: 6.48
• TPSA: 112.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.69
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-5-(4-fluoro-N-methylanilino)-2-formyl-4-(oxan-4-ylmethyl)penta-2,4-dienamide?

The IUPAC name of (2E,4Z)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-5-(4-fluoro-N-methylanilino)-2-formyl-4-(oxan-4-ylmethyl)penta-2,4-dienamide (CID 139336960) is (2E,4Z)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-5-(4-fluoro-N-methylanilino)-2-formyl-4-(oxan-4-ylmethyl)penta-2,4-dienamide.

What is the SMILES notation for (2E,4Z)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-5-(4-fluoro-N-methylanilino)-2-formyl-4-(oxan-4-ylmethyl)penta-2,4-dienamide?

The canonical SMILES for (2E,4Z)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-5-(4-fluoro-N-methylanilino)-2-formyl-4-(oxan-4-ylmethyl)penta-2,4-dienamide is COc1cc2nccc(Oc3ccc(NC(=O)/C(C=O)=C/C(=C\N(C)c4ccc(F)cc4)CC4CCOCC4)nc3)c2cc1OC.

What is the InChIKey of (2E,4Z)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-5-(4-fluoro-N-methylanilino)-2-formyl-4-(oxan-4-ylmethyl)penta-2,4-dienamide?

The InChIKey is USLXOUGQYLZBKR-ZTGDYWFSSA-N. The full InChI is InChI=1S/C35H35FN4O6/c1-40(27-6-4-26(36)5-7-27)21-24(16-23-11-14-45-15-12-23)17-25(22-41)35(42)39-34-9-8-28(20-38-34)46-31-10-13-37-30-19-33(44-3)32(43-2)18-29(30)31/h4-10,13,17-23H,11-12,14-16H2,1-3H3,(H,38,39,42)/b24-21-,25-17+.

What are the key properties of (2E,4Z)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-5-(4-fluoro-N-methylanilino)-2-formyl-4-(oxan-4-ylmethyl)penta-2,4-dienamide?

(2E,4Z)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-5-(4-fluoro-N-methylanilino)-2-formyl-4-(oxan-4-ylmethyl)penta-2,4-dienamide has a molecular weight of 626.69 g/mol, XLogP of 6.48, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4Z)-N-[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]-5-(4-fluoro-N-methylanilino)-2-formyl-4-(oxan-4-ylmethyl)penta-2,4-dienamide is sourced from PubChem (CID 139336960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).