2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid

C28H27Cl2F3N2O7 — CID 70134605

About 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid

2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid (PubChem CID 70134605) has the molecular formula C28H27Cl2F3N2O7 and a molecular weight of 631.43 g/mol. Its IUPAC name is 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid.

Molecular Properties

• Compound Name: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
• PubChem CID: 70134605
• Molecular Formula: C28H27Cl2F3N2O7
• Molecular Weight: 631.43 g/mol
• Exact Mass: 630.11
• IUPAC Name: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
• SMILES: CCOCN(C(=O)CCl)c1c(C)cccc1CC.O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
• InChI: InChI=1S/C14H7ClF3NO5.C14H20ClNO2/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h1-6H,(H,20,21);6-8H,4-5,9-10H2,1-3H3
• InChIKey: XIWVCZSALMEHNE-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 119.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.43
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid?

The IUPAC name of 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid (CID 70134605) is 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid.

What is the SMILES notation for 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid?

The canonical SMILES for 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid is CCOCN(C(=O)CCl)c1c(C)cccc1CC.O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].

What is the InChIKey of 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid?

The InChIKey is XIWVCZSALMEHNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3NO5.C14H20ClNO2/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h1-6H,(H,20,21);6-8H,4-5,9-10H2,1-3H3.

What are the key properties of 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid?

2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid has a molecular weight of 631.43 g/mol, XLogP of 7.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid is sourced from PubChem (CID 70134605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).