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;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate

C52H68Cl3F3N5O13P — CID 173262681

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;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate

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;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate (PubChem CID 173262681) has the molecular formula C52H68Cl3F3N5O13P and a molecular weight of 1165.46 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;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate.

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;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate
• PubChem CID: 173262681
• Molecular Formula: C52H68Cl3F3N5O13P
• Molecular Weight: 1165.46 g/mol
• Exact Mass: 1163.36
• 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;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate
• SMILES: C=CCN(CC=C)C(=O)C(Cl)Cl.CCOCN(C(=O)CCl)c1c(C)cccc1CC.CCc1ccc(COc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc2)c(OC(C)C(=O)OC)c1.CP(=O)(O)CCC(N)C(=O)O
• InChI: InChI=1S/C25H25F3N2O6.C14H20ClNO2.C8H11Cl2NO.C5H12NO4P/c1-5-16-6-7-17(20(12-16)36-15(2)23(32)34-4)14-35-19-10-8-18(9-11-19)30-22(31)13-21(25(26,27)28)29(3)24(30)33;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/h6-13,15H,5,14H2,1-4H3;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: HCARNMKSLQMQHE-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 239.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.46
LogP ≤ 5	8.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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': 'phosphor', '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;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate?

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;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate (CID 173262681) 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;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate.

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;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate?

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;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate is C=CCN(CC=C)C(=O)C(Cl)Cl.CCOCN(C(=O)CCl)c1c(C)cccc1CC.CCc1ccc(COc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)cc2)c(OC(C)C(=O)OC)c1.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;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate?

The InChIKey is HCARNMKSLQMQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N2O6.C14H20ClNO2.C8H11Cl2NO.C5H12NO4P/c1-5-16-6-7-17(20(12-16)36-15(2)23(32)34-4)14-35-19-10-8-18(9-11-19)30-22(31)13-21(25(26,27)28)29(3)24(30)33;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/h6-13,15H,5,14H2,1-4H3;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;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate?

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;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate has a molecular weight of 1165.46 g/mol, XLogP of 8.44, 23 rotatable bonds, 3 hydrogen bond donors, and 14 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;methyl 2-[5-ethyl-2-[[4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenoxy]propanoate is sourced from PubChem (CID 173262681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).