2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(phosphonomethylamino)acetic acid

C30H39Cl2N4O10P — CID 70135851

About 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(phosphonomethylamino)acetic acid

2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(phosphonomethylamino)acetic acid (PubChem CID 70135851) has the molecular formula C30H39Cl2N4O10P and a molecular weight of 717.54 g/mol. Its IUPAC name is 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(phosphonomethylamino)acetic acid.

Molecular Properties

• Compound Name: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(phosphonomethylamino)acetic acid
• PubChem CID: 70135851
• Molecular Formula: C30H39Cl2N4O10P
• Molecular Weight: 717.54 g/mol
• Exact Mass: 716.18
• IUPAC Name: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(phosphonomethylamino)acetic acid
• SMILES: CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl.O=C(O)CNCP(=O)(O)O
• InChI: InChI=1S/C15H22ClNO2.C12H9ClN2O3.C3H8NO5P/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17;5-3(6)1-4-2-10(7,8)9/h6-8,12H,5,9-10H2,1-4H3;1-7H,14H2;4H,1-2H2,(H,5,6)(H2,7,8,9)
• InChIKey: CKTPYEYCQIWPDN-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 214.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.54
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(phosphonomethylamino)acetic acid?

The IUPAC name of 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(phosphonomethylamino)acetic acid (CID 70135851) is 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(phosphonomethylamino)acetic acid.

What is the SMILES notation for 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(phosphonomethylamino)acetic acid?

The canonical SMILES for 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(phosphonomethylamino)acetic acid is CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl.O=C(O)CNCP(=O)(O)O.

What is the InChIKey of 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(phosphonomethylamino)acetic acid?

The InChIKey is CKTPYEYCQIWPDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2.C12H9ClN2O3.C3H8NO5P/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;13-11-10(18-8-4-2-1-3-5-8)7-6-9(12(11)14)15(16)17;5-3(6)1-4-2-10(7,8)9/h6-8,12H,5,9-10H2,1-4H3;1-7H,14H2;4H,1-2H2,(H,5,6)(H2,7,8,9).

What are the key properties of 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(phosphonomethylamino)acetic acid?

2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(phosphonomethylamino)acetic acid has a molecular weight of 717.54 g/mol, XLogP of 5.58, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-chloro-6-nitro-3-phenoxyaniline;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 70135851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).