ethyl 4-[(E)-N-[2-(3,5-dichlorophenyl)-1,1,1-trifluoropropan-2-yl]oxy-C-methylcarbonimidoyl]-2-methylbenzoate

C21H20Cl2F3NO3 — CID 88860469

IUPACethyl 4-[(E)-N-[2-(3,5-dichlorophenyl)-1,1,1-trifluoropropan-2-yl]oxy-C-methylcarbonimidoyl]-2-methylbenzoate
SMILESCCOC(=O)c1ccc(/C(C)=N/OC(C)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C
InChIInChI=1S/C21H20Cl2F3NO3/c1-5-29-19(28)18-7-6-14(8-12(18)2)13(3)27-30-20(4,21(24,25)26)15-9-16(22)11-17(23)10-15/h6-11H,5H2,1-4H3/b27-13+
InChIKeyLZIXGQATMWJDHQ-UVHMKAGCSA-N
MW462.30 g/mol
LogP6.70
Rot. Bonds6

About ethyl 4-[(E)-N-[2-(3,5-dichlorophenyl)-1,1,1-trifluoropropan-2-yl]oxy-C-methylcarbonimidoyl]-2-methylbenzoate

ethyl 4-[(E)-N-[2-(3,5-dichlorophenyl)-1,1,1-trifluoropropan-2-yl]oxy-C-methylcarbonimidoyl]-2-methylbenzoate (PubChem CID 88860469) has the molecular formula C21H20Cl2F3NO3 and a molecular weight of 462.30 g/mol. Its IUPAC name is ethyl 4-[(E)-N-[2-(3,5-dichlorophenyl)-1,1,1-trifluoropropan-2-yl]oxy-C-methylcarbonimidoyl]-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-N-[2-(3,5-dichlorophenyl)-1,1,1-trifluoropropan-2-yl]oxy-C-methylcarbonimidoyl]-2-methylbenzoate
PubChem CID88860469
Molecular FormulaC21H20Cl2F3NO3
Molecular Weight462.30 g/mol
Exact Mass461.08
IUPAC Nameethyl 4-[(E)-N-[2-(3,5-dichlorophenyl)-1,1,1-trifluoropropan-2-yl]oxy-C-methylcarbonimidoyl]-2-methylbenzoate
SMILESCCOC(=O)c1ccc(/C(C)=N/OC(C)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C
InChIInChI=1S/C21H20Cl2F3NO3/c1-5-29-19(28)18-7-6-14(8-12(18)2)13(3)27-30-20(4,21(24,25)26)15-9-16(22)11-17(23)10-15/h6-11H,5H2,1-4H3/b27-13+
InChIKeyLZIXGQATMWJDHQ-UVHMKAGCSA-N
XLogP6.70
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.30
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-N-[2-(3,5-dichlorophenyl)-1,1,1-trifluoropropan-2-yl]oxy-C-methylcarbonimidoyl]-2-methylbenzoate?
The IUPAC name of ethyl 4-[(E)-N-[2-(3,5-dichlorophenyl)-1,1,1-trifluoropropan-2-yl]oxy-C-methylcarbonimidoyl]-2-methylbenzoate (CID 88860469) is ethyl 4-[(E)-N-[2-(3,5-dichlorophenyl)-1,1,1-trifluoropropan-2-yl]oxy-C-methylcarbonimidoyl]-2-methylbenzoate.
What is the SMILES notation for ethyl 4-[(E)-N-[2-(3,5-dichlorophenyl)-1,1,1-trifluoropropan-2-yl]oxy-C-methylcarbonimidoyl]-2-methylbenzoate?
The canonical SMILES for ethyl 4-[(E)-N-[2-(3,5-dichlorophenyl)-1,1,1-trifluoropropan-2-yl]oxy-C-methylcarbonimidoyl]-2-methylbenzoate is CCOC(=O)c1ccc(/C(C)=N/OC(C)(c2cc(Cl)cc(Cl)c2)C(F)(F)F)cc1C.
What is the InChIKey of ethyl 4-[(E)-N-[2-(3,5-dichlorophenyl)-1,1,1-trifluoropropan-2-yl]oxy-C-methylcarbonimidoyl]-2-methylbenzoate?
The InChIKey is LZIXGQATMWJDHQ-UVHMKAGCSA-N. The full InChI is InChI=1S/C21H20Cl2F3NO3/c1-5-29-19(28)18-7-6-14(8-12(18)2)13(3)27-30-20(4,21(24,25)26)15-9-16(22)11-17(23)10-15/h6-11H,5H2,1-4H3/b27-13+.
What are the key properties of ethyl 4-[(E)-N-[2-(3,5-dichlorophenyl)-1,1,1-trifluoropropan-2-yl]oxy-C-methylcarbonimidoyl]-2-methylbenzoate?
ethyl 4-[(E)-N-[2-(3,5-dichlorophenyl)-1,1,1-trifluoropropan-2-yl]oxy-C-methylcarbonimidoyl]-2-methylbenzoate has a molecular weight of 462.30 g/mol, XLogP of 6.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-N-[2-(3,5-dichlorophenyl)-1,1,1-trifluoropropan-2-yl]oxy-C-methylcarbonimidoyl]-2-methylbenzoate is sourced from PubChem (CID 88860469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).