ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl carbamate;prop-2-enoic acid

C23H28Cl2N2O7 — CID 70153226

About ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl carbamate;prop-2-enoic acid

ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl carbamate;prop-2-enoic acid (PubChem CID 70153226) has the molecular formula C23H28Cl2N2O7 and a molecular weight of 515.39 g/mol. Its IUPAC name is ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl carbamate;prop-2-enoic acid.

Molecular Properties

• Compound Name: ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl carbamate;prop-2-enoic acid
• PubChem CID: 70153226
• Molecular Formula: C23H28Cl2N2O7
• Molecular Weight: 515.39 g/mol
• Exact Mass: 514.13
• IUPAC Name: ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl carbamate;prop-2-enoic acid
• SMILES: C=CC(=O)O.CCOC(N)=O.CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl
• InChI: InChI=1S/C17H17Cl2NO3.C3H7NO2.C3H4O2/c1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19;1-2-6-3(4)5;1-2-3(4)5/h4-9,20H,3,10H2,1-2H3;2H2,1H3,(H2,4,5);2H,1H2,(H,4,5)
• InChIKey: VDINSNASJYDASU-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 137.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.39
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl carbamate;prop-2-enoic acid?

The IUPAC name of ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl carbamate;prop-2-enoic acid (CID 70153226) is ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl carbamate;prop-2-enoic acid.

What is the SMILES notation for ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl carbamate;prop-2-enoic acid?

The canonical SMILES for ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl carbamate;prop-2-enoic acid is C=CC(=O)O.CCOC(N)=O.CCOCOC(=O)c1ccccc1Nc1c(Cl)ccc(C)c1Cl.

What is the InChIKey of ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl carbamate;prop-2-enoic acid?

The InChIKey is VDINSNASJYDASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2NO3.C3H7NO2.C3H4O2/c1-3-22-10-23-17(21)12-6-4-5-7-14(12)20-16-13(18)9-8-11(2)15(16)19;1-2-6-3(4)5;1-2-3(4)5/h4-9,20H,3,10H2,1-2H3;2H2,1H3,(H2,4,5);2H,1H2,(H,4,5).

What are the key properties of ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl carbamate;prop-2-enoic acid?

ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl carbamate;prop-2-enoic acid has a molecular weight of 515.39 g/mol, XLogP of 5.55, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxymethyl 2-(2,6-dichloro-3-methylanilino)benzoate;ethyl carbamate;prop-2-enoic acid is sourced from PubChem (CID 70153226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).