ethyl 2-[[[(2-ethoxy-2-hydroxyethyl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]acetate

C27H41N2O7P — CID 143340343

About ethyl 2-[[[(2-ethoxy-2-hydroxyethyl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]acetate

ethyl 2-[[[(2-ethoxy-2-hydroxyethyl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]acetate (PubChem CID 143340343) has the molecular formula C27H41N2O7P and a molecular weight of 536.61 g/mol. Its IUPAC name is ethyl 2-[[[(2-ethoxy-2-hydroxyethyl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[[(2-ethoxy-2-hydroxyethyl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]acetate
• PubChem CID: 143340343
• Molecular Formula: C27H41N2O7P
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.27
• IUPAC Name: ethyl 2-[[[(2-ethoxy-2-hydroxyethyl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]acetate
• SMILES: CCOC(=O)CNP(=O)(COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1)NCC(O)OCC
• InChI: InChI=1S/C27H41N2O7P/c1-7-34-26(31)15-28-37(33,29-16-27(32)35-8-2)17-36-22-11-19(5)24(20(6)12-22)14-21-9-10-25(30)23(13-21)18(3)4/h9-13,18,26,30-31H,7-8,14-17H2,1-6H3,(H2,28,29,33)
• InChIKey: GOMPAIUOROHHID-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 126.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(2-ethoxy-2-hydroxyethyl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]acetate?

The IUPAC name of ethyl 2-[[[(2-ethoxy-2-hydroxyethyl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]acetate (CID 143340343) is ethyl 2-[[[(2-ethoxy-2-hydroxyethyl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]acetate.

What is the SMILES notation for ethyl 2-[[[(2-ethoxy-2-hydroxyethyl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]acetate?

The canonical SMILES for ethyl 2-[[[(2-ethoxy-2-hydroxyethyl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]acetate is CCOC(=O)CNP(=O)(COc1cc(C)c(Cc2ccc(O)c(C(C)C)c2)c(C)c1)NCC(O)OCC.

What is the InChIKey of ethyl 2-[[[(2-ethoxy-2-hydroxyethyl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]acetate?

The InChIKey is GOMPAIUOROHHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N2O7P/c1-7-34-26(31)15-28-37(33,29-16-27(32)35-8-2)17-36-22-11-19(5)24(20(6)12-22)14-21-9-10-25(30)23(13-21)18(3)4/h9-13,18,26,30-31H,7-8,14-17H2,1-6H3,(H2,28,29,33).

What are the key properties of ethyl 2-[[[(2-ethoxy-2-hydroxyethyl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]acetate?

ethyl 2-[[[(2-ethoxy-2-hydroxyethyl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]acetate has a molecular weight of 536.61 g/mol, XLogP of 4.35, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[(2-ethoxy-2-hydroxyethyl)amino]-[[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]methyl]phosphoryl]amino]acetate is sourced from PubChem (CID 143340343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).