2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

C45H56Cl4F3N4O14P — CID 173262090

About 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (PubChem CID 173262090) has the molecular formula C45H56Cl4F3N4O14P and a molecular weight of 1106.74 g/mol. Its IUPAC name is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.

Molecular Properties

• Compound Name: 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
• PubChem CID: 173262090
• Molecular Formula: C45H56Cl4F3N4O14P
• Molecular Weight: 1106.74 g/mol
• Exact Mass: 1104.22
• IUPAC Name: 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate
• SMILES: C=CCN(CC=C)C(=O)C(Cl)Cl.CCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].CCOCN(C(=O)CCl)c1c(C)cccc1CC.CP(=O)(O)CCC(N)C(=O)O
• InChI: InChI=1S/C18H13ClF3NO7.C14H20ClNO2.C8H11Cl2NO.C5H12NO4P/c1-2-28-16(24)9-29-17(25)12-8-11(4-5-14(12)23(26)27)30-15-6-3-10(7-13(15)19)18(20,21)22;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;1-3-5-11(6-4-2)8(12)7(9)10;1-11(9,10)3-2-4(6)5(7)8/h3-8H,2,9H2,1H3;6-8H,4-5,9-10H2,1-3H3;3-4,7H,1-2,5-6H2;4H,2-3,6H2,1H3,(H,7,8)(H,9,10)
• InChIKey: GWACCPUPPLANHQ-UHFFFAOYSA-N
• XLogP: 9.58
• TPSA: 255.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1106.74
LogP ≤ 5	9.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?

The IUPAC name of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate (CID 173262090) is 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate.

What is the SMILES notation for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?

The canonical SMILES for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is C=CCN(CC=C)C(=O)C(Cl)Cl.CCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-].CCOCN(C(=O)CCl)c1c(C)cccc1CC.CP(=O)(O)CCC(N)C(=O)O.

What is the InChIKey of 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?

The InChIKey is GWACCPUPPLANHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3NO7.C14H20ClNO2.C8H11Cl2NO.C5H12NO4P/c1-2-28-16(24)9-29-17(25)12-8-11(4-5-14(12)23(26)27)30-15-6-3-10(7-13(15)19)18(20,21)22;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;1-3-5-11(6-4-2)8(12)7(9)10;1-11(9,10)3-2-4(6)5(7)8/h3-8H,2,9H2,1H3;6-8H,4-5,9-10H2,1-3H3;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-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate?

2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate has a molecular weight of 1106.74 g/mol, XLogP of 9.58, 22 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;(2-ethoxy-2-oxoethyl) 5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoate is sourced from PubChem (CID 173262090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).