2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate

C42H54Cl5N4O12P — CID 173262753

About 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate (PubChem CID 173262753) has the molecular formula C42H54Cl5N4O12P and a molecular weight of 1015.15 g/mol. Its IUPAC name is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate.

Molecular Properties

• Compound Name: 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
• PubChem CID: 173262753
• Molecular Formula: C42H54Cl5N4O12P
• Molecular Weight: 1015.15 g/mol
• Exact Mass: 1012.19
• IUPAC Name: 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
• SMILES: C=CCN(CC=C)C(=O)C(Cl)Cl.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].CP(=O)(O)CCC(N)C(=O)O
• InChI: InChI=1S/C15H22ClNO2.C14H9Cl2NO5.C8H11Cl2NO.C5H12NO4P/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;1-3-5-11(6-4-2)8(12)7(9)10;1-11(9,10)3-2-4(6)5(7)8/h6-8,12H,5,9-10H2,1-4H3;2-7H,1H3;3-4,7H,1-2,5-6H2;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
• InChIKey: YNDADGKWKZPALD-UHFFFAOYSA-N
• XLogP: 9.32
• TPSA: 229.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.15
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate?

The IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate (CID 173262753) is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate.

What is the SMILES notation for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate?

The canonical SMILES for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate is C=CCN(CC=C)C(=O)C(Cl)Cl.CCc1cccc(C)c1N(C(=O)CCl)C(C)COC.COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].CP(=O)(O)CCC(N)C(=O)O.

What is the InChIKey of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate?

The InChIKey is YNDADGKWKZPALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2.C14H9Cl2NO5.C8H11Cl2NO.C5H12NO4P/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;1-3-5-11(6-4-2)8(12)7(9)10;1-11(9,10)3-2-4(6)5(7)8/h6-8,12H,5,9-10H2,1-4H3;2-7H,1H3;3-4,7H,1-2,5-6H2;4H,2-3,6H2,1H3,(H,7,8)(H,9,10).

What are the key properties of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate?

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate has a molecular weight of 1015.15 g/mol, XLogP of 9.32, 19 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate is sourced from PubChem (CID 173262753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).