N-but-2-en-2-yl-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-N-(4-fluorophenyl)-2-methyliminopropanediamide

C32H31FN4O6 — CID 123387630

About N-but-2-en-2-yl-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-N-(4-fluorophenyl)-2-methyliminopropanediamide

N-but-2-en-2-yl-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-N-(4-fluorophenyl)-2-methyliminopropanediamide (PubChem CID 123387630) has the molecular formula C32H31FN4O6 and a molecular weight of 586.62 g/mol. Its IUPAC name is N-but-2-en-2-yl-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-N-(4-fluorophenyl)-2-methyliminopropanediamide.

Molecular Properties

• Compound Name: N-but-2-en-2-yl-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-N-(4-fluorophenyl)-2-methyliminopropanediamide
• PubChem CID: 123387630
• Molecular Formula: C32H31FN4O6
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.22
• IUPAC Name: N-but-2-en-2-yl-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-N-(4-fluorophenyl)-2-methyliminopropanediamide
• SMILES: CC=C(C)N(C(=O)/C(=N/C)C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1OC)c1ccc(F)cc1
• InChI: InChI=1S/C32H31FN4O6/c1-7-19(2)37(21-10-8-20(33)9-11-21)32(39)30(34-3)31(38)36-24-13-12-22(16-27(24)40-4)43-26-14-15-35-25-18-29(42-6)28(41-5)17-23(25)26/h7-18H,1-6H3,(H,36,38)/b19-7?,34-30+
• InChIKey: RPZWNGSDVYEACT-QSFFWDNWSA-N
• XLogP: 6.16
• TPSA: 111.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-but-2-en-2-yl-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-N-(4-fluorophenyl)-2-methyliminopropanediamide?

The IUPAC name of N-but-2-en-2-yl-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-N-(4-fluorophenyl)-2-methyliminopropanediamide (CID 123387630) is N-but-2-en-2-yl-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-N-(4-fluorophenyl)-2-methyliminopropanediamide.

What is the SMILES notation for N-but-2-en-2-yl-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-N-(4-fluorophenyl)-2-methyliminopropanediamide?

The canonical SMILES for N-but-2-en-2-yl-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-N-(4-fluorophenyl)-2-methyliminopropanediamide is CC=C(C)N(C(=O)/C(=N/C)C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)cc1OC)c1ccc(F)cc1.

What is the InChIKey of N-but-2-en-2-yl-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-N-(4-fluorophenyl)-2-methyliminopropanediamide?

The InChIKey is RPZWNGSDVYEACT-QSFFWDNWSA-N. The full InChI is InChI=1S/C32H31FN4O6/c1-7-19(2)37(21-10-8-20(33)9-11-21)32(39)30(34-3)31(38)36-24-13-12-22(16-27(24)40-4)43-26-14-15-35-25-18-29(42-6)28(41-5)17-23(25)26/h7-18H,1-6H3,(H,36,38)/b19-7?,34-30+.

What are the key properties of N-but-2-en-2-yl-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-N-(4-fluorophenyl)-2-methyliminopropanediamide?

N-but-2-en-2-yl-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-N-(4-fluorophenyl)-2-methyliminopropanediamide has a molecular weight of 586.62 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-but-2-en-2-yl-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-methoxyphenyl]-N-(4-fluorophenyl)-2-methyliminopropanediamide is sourced from PubChem (CID 123387630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).