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

C28H27Cl2F3N2O7 — CID 70134605

IUPAC2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
SMILESCCOCN(C(=O)CCl)c1c(C)cccc1CC.O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=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
InChIKeyXIWVCZSALMEHNE-UHFFFAOYSA-N
MW631.43 g/mol
LogP7.88
Rot. Bonds10

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 Name2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
PubChem CID70134605
Molecular FormulaC28H27Cl2F3N2O7
Molecular Weight631.43 g/mol
Exact Mass630.11
IUPAC Name2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
SMILESCCOCN(C(=O)CCl)c1c(C)cccc1CC.O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=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
InChIKeyXIWVCZSALMEHNE-UHFFFAOYSA-N
XLogP7.88
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.43
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).