ethyl 2-[[[(2-ethoxy-2-oxoethyl)amino]-[5-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-4,6-dimethyl-1-benzofuran-2-yl]phosphoryl]amino]acetate

C28H37N2O7P — CID 11998967

About ethyl 2-[[[(2-ethoxy-2-oxoethyl)amino]-[5-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-4,6-dimethyl-1-benzofuran-2-yl]phosphoryl]amino]acetate

ethyl 2-[[[(2-ethoxy-2-oxoethyl)amino]-[5-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-4,6-dimethyl-1-benzofuran-2-yl]phosphoryl]amino]acetate (PubChem CID 11998967) has the molecular formula C28H37N2O7P and a molecular weight of 544.59 g/mol. Its IUPAC name is ethyl 2-[[[(2-ethoxy-2-oxoethyl)amino]-[5-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-4,6-dimethyl-1-benzofuran-2-yl]phosphoryl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[[(2-ethoxy-2-oxoethyl)amino]-[5-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-4,6-dimethyl-1-benzofuran-2-yl]phosphoryl]amino]acetate
• PubChem CID: 11998967
• Molecular Formula: C28H37N2O7P
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.23
• IUPAC Name: ethyl 2-[[[(2-ethoxy-2-oxoethyl)amino]-[5-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-4,6-dimethyl-1-benzofuran-2-yl]phosphoryl]amino]acetate
• SMILES: CCOC(=O)CNP(=O)(NCC(=O)OCC)c1cc2c(C)c(Cc3ccc(O)c(C(C)C)c3)c(C)cc2o1
• InChI: InChI=1S/C28H37N2O7P/c1-7-35-26(32)15-29-38(34,30-16-27(33)36-8-2)28-14-23-19(6)22(18(5)11-25(23)37-28)13-20-9-10-24(31)21(12-20)17(3)4/h9-12,14,17,31H,7-8,13,15-16H2,1-6H3,(H2,29,30,34)
• InChIKey: FCALYXXRKPPGRP-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 127.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(2-ethoxy-2-oxoethyl)amino]-[5-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-4,6-dimethyl-1-benzofuran-2-yl]phosphoryl]amino]acetate?

The IUPAC name of ethyl 2-[[[(2-ethoxy-2-oxoethyl)amino]-[5-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-4,6-dimethyl-1-benzofuran-2-yl]phosphoryl]amino]acetate (CID 11998967) is ethyl 2-[[[(2-ethoxy-2-oxoethyl)amino]-[5-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-4,6-dimethyl-1-benzofuran-2-yl]phosphoryl]amino]acetate.

What is the SMILES notation for ethyl 2-[[[(2-ethoxy-2-oxoethyl)amino]-[5-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-4,6-dimethyl-1-benzofuran-2-yl]phosphoryl]amino]acetate?

The canonical SMILES for ethyl 2-[[[(2-ethoxy-2-oxoethyl)amino]-[5-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-4,6-dimethyl-1-benzofuran-2-yl]phosphoryl]amino]acetate is CCOC(=O)CNP(=O)(NCC(=O)OCC)c1cc2c(C)c(Cc3ccc(O)c(C(C)C)c3)c(C)cc2o1.

What is the InChIKey of ethyl 2-[[[(2-ethoxy-2-oxoethyl)amino]-[5-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-4,6-dimethyl-1-benzofuran-2-yl]phosphoryl]amino]acetate?

The InChIKey is FCALYXXRKPPGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N2O7P/c1-7-35-26(32)15-29-38(34,30-16-27(33)36-8-2)28-14-23-19(6)22(18(5)11-25(23)37-28)13-20-9-10-24(31)21(12-20)17(3)4/h9-12,14,17,31H,7-8,13,15-16H2,1-6H3,(H2,29,30,34).

What are the key properties of ethyl 2-[[[(2-ethoxy-2-oxoethyl)amino]-[5-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-4,6-dimethyl-1-benzofuran-2-yl]phosphoryl]amino]acetate?

ethyl 2-[[[(2-ethoxy-2-oxoethyl)amino]-[5-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-4,6-dimethyl-1-benzofuran-2-yl]phosphoryl]amino]acetate has a molecular weight of 544.59 g/mol, XLogP of 4.59, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[(2-ethoxy-2-oxoethyl)amino]-[5-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-4,6-dimethyl-1-benzofuran-2-yl]phosphoryl]amino]acetate is sourced from PubChem (CID 11998967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).