2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid

C57H63Cl5N5O21PS — CID 173260147

About 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid

2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid (PubChem CID 173260147) has the molecular formula C57H63Cl5N5O21PS and a molecular weight of 1394.45 g/mol. Its IUPAC name is 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid.

Molecular Properties

• Compound Name: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid
• PubChem CID: 173260147
• Molecular Formula: C57H63Cl5N5O21PS
• Molecular Weight: 1394.45 g/mol
• Exact Mass: 1391.19
• IUPAC Name: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid
• SMILES: CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1.O=C(O)CNCP(=O)(O)O
• InChI: InChI=1S/C15H22ClNO2.C14H9Cl2NO5.C14H13NO7S.C11H11Cl2NO2.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;1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;5-3(6)1-4-2-10(7,8)9/h6-8,12H,5,9-10H2,1-4H3;2-7H,1H3;5-7,13H,2-4H2,1H3;2-5,7,10H,6H2,1H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
• InChIKey: UUIKXXAPTSSAPU-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 373.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1394.45
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid?

The IUPAC name of 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid (CID 173260147) is 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid.

What is the SMILES notation for 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid?

The canonical SMILES for 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid is CC1COc2ccccc2N1C(=O)C(Cl)Cl.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1.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;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid?

The InChIKey is UUIKXXAPTSSAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2.C14H9Cl2NO5.C14H13NO7S.C11H11Cl2NO2.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;1-23(21,22)8-5-6-9(10(7-8)15(19)20)14(18)13-11(16)3-2-4-12(13)17;1-7-6-16-9-5-3-2-4-8(9)14(7)11(15)10(12)13;5-3(6)1-4-2-10(7,8)9/h6-8,12H,5,9-10H2,1-4H3;2-7H,1H3;5-7,13H,2-4H2,1H3;2-5,7,10H,6H2,1H3;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;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid?

2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid has a molecular weight of 1394.45 g/mol, XLogP of 10.16, 19 rotatable bonds, 4 hydrogen bond donors, and 19 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;2,2-dichloro-1-(3-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate;2-(4-methylsulfonyl-2-nitrobenzoyl)cyclohexane-1,3-dione;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 173260147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).