(6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) acetate;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate

C39H37FN4O7 — CID 11629001

About (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) acetate;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate

(6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) acetate;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate (PubChem CID 11629001) has the molecular formula C39H37FN4O7 and a molecular weight of 692.74 g/mol. Its IUPAC name is (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) acetate;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) acetate;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
• PubChem CID: 11629001
• Molecular Formula: C39H37FN4O7
• Molecular Weight: 692.74 g/mol
• Exact Mass: 692.26
• IUPAC Name: (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) acetate;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
• SMILES: CC(=O)Oc1c(C)c(C)nc2c(F)cc(C(C)(C)C)cc12.CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1
• InChI: InChI=1S/C22H17N3O5.C17H20FNO2/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23;1-9-10(2)19-15-13(16(9)21-11(3)20)7-12(8-14(15)18)17(4,5)6/h3-11,13-14H,1-2H3;7-8H,1-6H3/b17-13+
• InChIKey: RCQFVEDOZIRVKI-IWSIBTJSSA-N
• XLogP: 8.31
• TPSA: 142.75 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	692.74
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) acetate;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?

The IUPAC name of (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) acetate;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate (CID 11629001) is (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) acetate;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate.

What is the SMILES notation for (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) acetate;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?

The canonical SMILES for (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) acetate;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate is CC(=O)Oc1c(C)c(C)nc2c(F)cc(C(C)(C)C)cc12.CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1.

What is the InChIKey of (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) acetate;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?

The InChIKey is RCQFVEDOZIRVKI-IWSIBTJSSA-N. The full InChI is InChI=1S/C22H17N3O5.C17H20FNO2/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23;1-9-10(2)19-15-13(16(9)21-11(3)20)7-12(8-14(15)18)17(4,5)6/h3-11,13-14H,1-2H3;7-8H,1-6H3/b17-13+;.

What are the key properties of (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) acetate;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?

(6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) acetate;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate has a molecular weight of 692.74 g/mol, XLogP of 8.31, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) acetate;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 11629001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).