2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(phosphonomethylamino)acetic acid

C32H39Cl3N3O12P — CID 70135490

About 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(phosphonomethylamino)acetic acid

2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(phosphonomethylamino)acetic acid (PubChem CID 70135490) has the molecular formula C32H39Cl3N3O12P and a molecular weight of 795.01 g/mol. Its IUPAC name is 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(phosphonomethylamino)acetic acid.

Molecular Properties

• Compound Name: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(phosphonomethylamino)acetic acid
• PubChem CID: 70135490
• Molecular Formula: C32H39Cl3N3O12P
• Molecular Weight: 795.01 g/mol
• Exact Mass: 793.13
• IUPAC Name: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(phosphonomethylamino)acetic acid
• SMILES: CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].O=C(O)CNCP(=O)(O)O
• InChI: InChI=1S/C15H22ClNO2.C14H9Cl2NO5.C3H8NO5P/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16;5-3(6)1-4-2-10(7,8)9/h6-8,12H,5,9-10H2,1-4H3;2-7H,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
• InChIKey: YCORYCLULZMVRC-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 215.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.01
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(phosphonomethylamino)acetic acid?

The IUPAC name of 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(phosphonomethylamino)acetic acid (CID 70135490) is 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(phosphonomethylamino)acetic acid.

What is the SMILES notation for 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(phosphonomethylamino)acetic acid?

The canonical SMILES for 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(phosphonomethylamino)acetic acid is CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].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;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(phosphonomethylamino)acetic acid?

The InChIKey is YCORYCLULZMVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2.C14H9Cl2NO5.C3H8NO5P/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4;1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16;5-3(6)1-4-2-10(7,8)9/h6-8,12H,5,9-10H2,1-4H3;2-7H,1H3;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;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(phosphonomethylamino)acetic acid?

2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(phosphonomethylamino)acetic acid has a molecular weight of 795.01 g/mol, XLogP of 6.44, 14 rotatable bonds, 4 hydrogen bond donors, and 10 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;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 70135490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).