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

C24H19Cl2F3N2O4 — CID 58082062

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

methyl (E)-2-[2-[[2-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (PubChem CID 58082062) has the molecular formula C24H19Cl2F3N2O4 and a molecular weight of 527.33 g/mol. Its IUPAC name is methyl (E)-2-[2-[[2-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate.

Molecular Properties

• Compound Name: methyl (E)-2-[2-[[2-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
• PubChem CID: 58082062
• Molecular Formula: C24H19Cl2F3N2O4
• Molecular Weight: 527.33 g/mol
• Exact Mass: 526.07
• IUPAC Name: methyl (E)-2-[2-[[2-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate
• SMILES: CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(Cc2ccc(Cl)cc2Cl)n1
• InChI: InChI=1S/C24H19Cl2F3N2O4/c1-33-13-18(23(32)34-2)17-6-4-3-5-15(17)12-35-22-11-20(24(27,28)29)30-21(31-22)9-14-7-8-16(25)10-19(14)26/h3-8,10-11,13H,9,12H2,1-2H3/b18-13+
• InChIKey: PEPGLZOZKCFZFH-QGOAFFKASA-N
• XLogP: 6.13
• TPSA: 70.54 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.33
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The IUPAC name of methyl (E)-2-[2-[[2-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate (CID 58082062) is methyl (E)-2-[2-[[2-[(2,4-dichlorophenyl)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-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate?

The canonical SMILES for methyl (E)-2-[2-[[2-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(Cc2ccc(Cl)cc2Cl)n1.

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

The InChIKey is PEPGLZOZKCFZFH-QGOAFFKASA-N. The full InChI is InChI=1S/C24H19Cl2F3N2O4/c1-33-13-18(23(32)34-2)17-6-4-3-5-15(17)12-35-22-11-20(24(27,28)29)30-21(31-22)9-14-7-8-16(25)10-19(14)26/h3-8,10-11,13H,9,12H2,1-2H3/b18-13+.

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

methyl (E)-2-[2-[[2-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate has a molecular weight of 527.33 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-[2-[[2-[(2,4-dichlorophenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 58082062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).