2-[[4-[4-[2-[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid

C53H44N2O11 — CID 20733214

About 2-[[4-[4-[2-[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid

2-[[4-[4-[2-[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid (PubChem CID 20733214) has the molecular formula C53H44N2O11 and a molecular weight of 884.94 g/mol. Its IUPAC name is 2-[[4-[4-[2-[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[2-[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid
• PubChem CID: 20733214
• Molecular Formula: C53H44N2O11
• Molecular Weight: 884.94 g/mol
• Exact Mass: 884.29
• IUPAC Name: 2-[[4-[4-[2-[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid
• SMILES: C#COc1ccc(C(=O)Nc2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc(NOCc6ccc(OCCOc7ccccc7)cc6C(=O)O)cc5)cc4)cc3)cc2)c(C(=O)O)c1
• InChI: InChI=1S/C53H44N2O11/c1-4-61-45-28-29-47(49(33-45)52(59)60)50(56)54-38-15-24-43(25-16-38)65-41-20-11-36(12-21-41)53(2,3)37-13-22-42(23-14-37)66-44-26-17-39(18-27-44)55-64-34-35-10-19-46(32-48(35)51(57)58)63-31-30-62-40-8-6-5-7-9-40/h1,5-29,32-33,55H,30-31,34H2,2-3H3,(H,54,56)(H,57,58)(H,59,60)
• InChIKey: QMPXDGLDDNZCMJ-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 171.11 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.94
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid?

The IUPAC name of 2-[[4-[4-[2-[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid (CID 20733214) is 2-[[4-[4-[2-[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid.

What is the SMILES notation for 2-[[4-[4-[2-[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid?

The canonical SMILES for 2-[[4-[4-[2-[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid is C#COc1ccc(C(=O)Nc2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc(NOCc6ccc(OCCOc7ccccc7)cc6C(=O)O)cc5)cc4)cc3)cc2)c(C(=O)O)c1.

What is the InChIKey of 2-[[4-[4-[2-[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid?

The InChIKey is QMPXDGLDDNZCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44N2O11/c1-4-61-45-28-29-47(49(33-45)52(59)60)50(56)54-38-15-24-43(25-16-38)65-41-20-11-36(12-21-41)53(2,3)37-13-22-42(23-14-37)66-44-26-17-39(18-27-44)55-64-34-35-10-19-46(32-48(35)51(57)58)63-31-30-62-40-8-6-5-7-9-40/h1,5-29,32-33,55H,30-31,34H2,2-3H3,(H,54,56)(H,57,58)(H,59,60).

What are the key properties of 2-[[4-[4-[2-[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid?

2-[[4-[4-[2-[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid has a molecular weight of 884.94 g/mol, XLogP of 11.22, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[2-[4-[4-[(2-carboxy-4-ethynoxybenzoyl)amino]phenoxy]phenyl]propan-2-yl]phenoxy]anilino]oxymethyl]-5-(2-phenoxyethoxy)benzoic acid is sourced from PubChem (CID 20733214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).