[2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichloroanilino]acetyl] 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(2-phenylacetyl)anilino]acetate

C53H42Cl4N2O9 — CID 91470675

About [2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichloroanilino]acetyl] 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(2-phenylacetyl)anilino]acetate

[2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichloroanilino]acetyl] 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(2-phenylacetyl)anilino]acetate (PubChem CID 91470675) has the molecular formula C53H42Cl4N2O9 and a molecular weight of 992.74 g/mol. Its IUPAC name is [2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichloroanilino]acetyl] 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(2-phenylacetyl)anilino]acetate.

Molecular Properties

• Compound Name: [2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichloroanilino]acetyl] 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(2-phenylacetyl)anilino]acetate
• PubChem CID: 91470675
• Molecular Formula: C53H42Cl4N2O9
• Molecular Weight: 992.74 g/mol
• Exact Mass: 990.16
• IUPAC Name: [2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichloroanilino]acetyl] 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(2-phenylacetyl)anilino]acetate
• SMILES: CC(C)c1cc(Oc2c(Cl)cc(N(CC(=O)OC(=O)CN(C(=O)c3ccccc3)c3cc(Cl)c(Oc4ccc(O)c(Cc5ccccc5)c4)c(Cl)c3)C(=O)Cc3ccccc3)cc2Cl)ccc1O
• InChI: InChI=1S/C53H42Cl4N2O9/c1-32(2)41-29-40(19-21-47(41)61)67-52-42(54)25-37(26-43(52)55)58(48(62)23-34-14-8-4-9-15-34)30-49(63)68-50(64)31-59(53(65)35-16-10-5-11-17-35)38-27-44(56)51(45(57)28-38)66-39-18-20-46(60)36(24-39)22-33-12-6-3-7-13-33/h3-21,24-29,32,60-61H,22-23,30-31H2,1-2H3
• InChIKey: PREKACFGTYMZDN-UHFFFAOYSA-N
• XLogP: 13.00
• TPSA: 142.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	992.74
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichloroanilino]acetyl] 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(2-phenylacetyl)anilino]acetate?

The IUPAC name of [2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichloroanilino]acetyl] 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(2-phenylacetyl)anilino]acetate (CID 91470675) is [2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichloroanilino]acetyl] 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(2-phenylacetyl)anilino]acetate.

What is the SMILES notation for [2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichloroanilino]acetyl] 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(2-phenylacetyl)anilino]acetate?

The canonical SMILES for [2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichloroanilino]acetyl] 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(2-phenylacetyl)anilino]acetate is CC(C)c1cc(Oc2c(Cl)cc(N(CC(=O)OC(=O)CN(C(=O)c3ccccc3)c3cc(Cl)c(Oc4ccc(O)c(Cc5ccccc5)c4)c(Cl)c3)C(=O)Cc3ccccc3)cc2Cl)ccc1O.

What is the InChIKey of [2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichloroanilino]acetyl] 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(2-phenylacetyl)anilino]acetate?

The InChIKey is PREKACFGTYMZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H42Cl4N2O9/c1-32(2)41-29-40(19-21-47(41)61)67-52-42(54)25-37(26-43(52)55)58(48(62)23-34-14-8-4-9-15-34)30-49(63)68-50(64)31-59(53(65)35-16-10-5-11-17-35)38-27-44(56)51(45(57)28-38)66-39-18-20-46(60)36(24-39)22-33-12-6-3-7-13-33/h3-21,24-29,32,60-61H,22-23,30-31H2,1-2H3.

What are the key properties of [2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichloroanilino]acetyl] 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(2-phenylacetyl)anilino]acetate?

[2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichloroanilino]acetyl] 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(2-phenylacetyl)anilino]acetate has a molecular weight of 992.74 g/mol, XLogP of 13.00, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[N-benzoyl-4-(3-benzyl-4-hydroxyphenoxy)-3,5-dichloroanilino]acetyl] 2-[3,5-dichloro-4-(4-hydroxy-3-propan-2-ylphenoxy)-N-(2-phenylacetyl)anilino]acetate is sourced from PubChem (CID 91470675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).