methyl (E)-2-[2-[[2-(2,4-dichloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

C24H20Cl2F3N3O4 — CID 71655074

About methyl (E)-2-[2-[[2-(2,4-dichloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate

methyl (E)-2-[2-[[2-(2,4-dichloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 71655074) has the molecular formula C24H20Cl2F3N3O4 and a molecular weight of 542.34 g/mol. Its IUPAC name is methyl (E)-2-[2-[[2-(2,4-dichloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-[2-[[2-(2,4-dichloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
• PubChem CID: 71655074
• Molecular Formula: C24H20Cl2F3N3O4
• Molecular Weight: 542.34 g/mol
• Exact Mass: 541.08
• IUPAC Name: methyl (E)-2-[2-[[2-(2,4-dichloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
• SMILES: CO/C=C(/C(=O)OC)c1ccccc1COc1nc(Nc2ccc(Cl)cc2Cl)nc(C(F)(F)F)c1C
• InChI: InChI=1S/C24H20Cl2F3N3O4/c1-13-20(24(27,28)29)31-23(30-19-9-8-15(25)10-18(19)26)32-21(13)36-11-14-6-4-5-7-16(14)17(12-34-2)22(33)35-3/h4-10,12H,11H2,1-3H3,(H,30,31,32)/b17-12+
• InChIKey: LRDCGOLOVMUEIB-SFQUDFHCSA-N
• XLogP: 6.59
• TPSA: 82.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.34
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 methyl (E)-2-[2-[[2-(2,4-dichloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The IUPAC name of methyl (E)-2-[2-[[2-(2,4-dichloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 71655074) is methyl (E)-2-[2-[[2-(2,4-dichloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

What is the SMILES notation for methyl (E)-2-[2-[[2-(2,4-dichloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The canonical SMILES for methyl (E)-2-[2-[[2-(2,4-dichloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1nc(Nc2ccc(Cl)cc2Cl)nc(C(F)(F)F)c1C.

What is the InChIKey of methyl (E)-2-[2-[[2-(2,4-dichloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The InChIKey is LRDCGOLOVMUEIB-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H20Cl2F3N3O4/c1-13-20(24(27,28)29)31-23(30-19-9-8-15(25)10-18(19)26)32-21(13)36-11-14-6-4-5-7-16(14)17(12-34-2)22(33)35-3/h4-10,12H,11H2,1-3H3,(H,30,31,32)/b17-12+.

What are the key properties of methyl (E)-2-[2-[[2-(2,4-dichloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

methyl (E)-2-[2-[[2-(2,4-dichloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 542.34 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-[2-[[2-(2,4-dichloroanilino)-5-methyl-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 71655074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).