2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-(phosphonomethylamino)acetic acid

C32H39Cl2F3N3O11P — CID 70134826

About 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-(phosphonomethylamino)acetic acid

2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-(phosphonomethylamino)acetic acid (PubChem CID 70134826) has the molecular formula C32H39Cl2F3N3O11P and a molecular weight of 800.55 g/mol. Its IUPAC name is 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-(phosphonomethylamino)acetic acid.

Molecular Properties

• Compound Name: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-(phosphonomethylamino)acetic acid
• PubChem CID: 70134826
• Molecular Formula: C32H39Cl2F3N3O11P
• Molecular Weight: 800.55 g/mol
• Exact Mass: 799.17
• IUPAC Name: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-(phosphonomethylamino)acetic acid
• SMILES: CCOCN(C(=O)CCl)c1c(C)cccc1CC.CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].O=C(O)CNCP(=O)(O)O
• InChI: InChI=1S/C15H11ClF3NO4.C14H20ClNO2.C3H8NO5P/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;5-3(6)1-4-2-10(7,8)9/h3-8H,2H2,1H3;6-8H,4-5,9-10H2,1-3H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
• InChIKey: KXKWDLCJSAJVMP-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 198.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.55
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-(phosphonomethylamino)acetic acid?

The IUPAC name of 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-(phosphonomethylamino)acetic acid (CID 70134826) is 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-(phosphonomethylamino)acetic acid.

What is the SMILES notation for 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-(phosphonomethylamino)acetic acid?

The canonical SMILES for 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-(phosphonomethylamino)acetic acid is CCOCN(C(=O)CCl)c1c(C)cccc1CC.CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].O=C(O)CNCP(=O)(O)O.

What is the InChIKey of 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-(phosphonomethylamino)acetic acid?

The InChIKey is KXKWDLCJSAJVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO4.C14H20ClNO2.C3H8NO5P/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;5-3(6)1-4-2-10(7,8)9/h3-8H,2H2,1H3;6-8H,4-5,9-10H2,1-3H3;4H,1-2H2,(H,5,6)(H2,7,8,9).

What are the key properties of 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-(phosphonomethylamino)acetic acid?

2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-(phosphonomethylamino)acetic acid has a molecular weight of 800.55 g/mol, XLogP of 7.38, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2-chloro-1-(3-ethoxy-4-nitrophenoxy)-4-(trifluoromethyl)benzene;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 70134826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).