1-(2,4-dichlorophenyl)-N-methoxy-2-pyridin-3-ylethanimine;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate

C36H29Cl2N5O6 — CID 166681090

About 1-(2,4-dichlorophenyl)-N-methoxy-2-pyridin-3-ylethanimine;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate

1-(2,4-dichlorophenyl)-N-methoxy-2-pyridin-3-ylethanimine;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate (PubChem CID 166681090) has the molecular formula C36H29Cl2N5O6 and a molecular weight of 698.56 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-methoxy-2-pyridin-3-ylethanimine;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: 1-(2,4-dichlorophenyl)-N-methoxy-2-pyridin-3-ylethanimine;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
• PubChem CID: 166681090
• Molecular Formula: C36H29Cl2N5O6
• Molecular Weight: 698.56 g/mol
• Exact Mass: 697.15
• IUPAC Name: 1-(2,4-dichlorophenyl)-N-methoxy-2-pyridin-3-ylethanimine;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
• SMILES: CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1.CON=C(Cc1cccnc1)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H17N3O5.C14H12Cl2N2O/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;1-19-18-14(7-10-3-2-6-17-9-10)12-5-4-11(15)8-13(12)16/h3-11,13-14H,1-2H3;2-6,8-9H,7H2,1H3/b17-13+
• InChIKey: BETJVFUTSXNFMT-IWSIBTJSSA-N
• XLogP: 8.07
• TPSA: 138.04 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	698.56
LogP ≤ 5	8.07
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-methoxy-2-pyridin-3-ylethanimine;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?

The IUPAC name of 1-(2,4-dichlorophenyl)-N-methoxy-2-pyridin-3-ylethanimine;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate (CID 166681090) is 1-(2,4-dichlorophenyl)-N-methoxy-2-pyridin-3-ylethanimine;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate.

What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-methoxy-2-pyridin-3-ylethanimine;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?

The canonical SMILES for 1-(2,4-dichlorophenyl)-N-methoxy-2-pyridin-3-ylethanimine;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1.CON=C(Cc1cccnc1)c1ccc(Cl)cc1Cl.

What is the InChIKey of 1-(2,4-dichlorophenyl)-N-methoxy-2-pyridin-3-ylethanimine;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?

The InChIKey is BETJVFUTSXNFMT-IWSIBTJSSA-N. The full InChI is InChI=1S/C22H17N3O5.C14H12Cl2N2O/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;1-19-18-14(7-10-3-2-6-17-9-10)12-5-4-11(15)8-13(12)16/h3-11,13-14H,1-2H3;2-6,8-9H,7H2,1H3/b17-13+;.

What are the key properties of 1-(2,4-dichlorophenyl)-N-methoxy-2-pyridin-3-ylethanimine;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate?

1-(2,4-dichlorophenyl)-N-methoxy-2-pyridin-3-ylethanimine;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate has a molecular weight of 698.56 g/mol, XLogP of 8.07, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dichlorophenyl)-N-methoxy-2-pyridin-3-ylethanimine;methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 166681090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).