2-[[4-[3-[4-[(2-carboxy-5-phenylmethoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-phenylmethoxycarbonylbenzoic acid

C50H38N2O12 — CID 20733450

About 2-[[4-[3-[4-[(2-carboxy-5-phenylmethoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-phenylmethoxycarbonylbenzoic acid

2-[[4-[3-[4-[(2-carboxy-5-phenylmethoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-phenylmethoxycarbonylbenzoic acid (PubChem CID 20733450) has the molecular formula C50H38N2O12 and a molecular weight of 858.86 g/mol. Its IUPAC name is 2-[[4-[3-[4-[(2-carboxy-5-phenylmethoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-phenylmethoxycarbonylbenzoic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[4-[(2-carboxy-5-phenylmethoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-phenylmethoxycarbonylbenzoic acid
• PubChem CID: 20733450
• Molecular Formula: C50H38N2O12
• Molecular Weight: 858.86 g/mol
• Exact Mass: 858.24
• IUPAC Name: 2-[[4-[3-[4-[(2-carboxy-5-phenylmethoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-phenylmethoxycarbonylbenzoic acid
• SMILES: O=C(OCc1ccccc1)c1ccc(C(=O)O)c(CONc2ccc(Oc3cccc(Oc4ccc(NC(=O)c5cc(C(=O)OCc6ccccc6)ccc5C(=O)O)cc4)c3)cc2)c1
• InChI: InChI=1S/C50H38N2O12/c53-46(45-27-35(15-25-44(45)48(56)57)50(59)61-30-33-10-5-2-6-11-33)51-37-16-20-39(21-17-37)63-41-12-7-13-42(28-41)64-40-22-18-38(19-23-40)52-62-31-36-26-34(14-24-43(36)47(54)55)49(58)60-29-32-8-3-1-4-9-32/h1-28,52H,29-31H2,(H,51,53)(H,54,55)(H,56,57)
• InChIKey: QWQCPONYCYOFEB-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 196.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.86
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[4-[(2-carboxy-5-phenylmethoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-phenylmethoxycarbonylbenzoic acid?

The IUPAC name of 2-[[4-[3-[4-[(2-carboxy-5-phenylmethoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-phenylmethoxycarbonylbenzoic acid (CID 20733450) is 2-[[4-[3-[4-[(2-carboxy-5-phenylmethoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-phenylmethoxycarbonylbenzoic acid.

What is the SMILES notation for 2-[[4-[3-[4-[(2-carboxy-5-phenylmethoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-phenylmethoxycarbonylbenzoic acid?

The canonical SMILES for 2-[[4-[3-[4-[(2-carboxy-5-phenylmethoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-phenylmethoxycarbonylbenzoic acid is O=C(OCc1ccccc1)c1ccc(C(=O)O)c(CONc2ccc(Oc3cccc(Oc4ccc(NC(=O)c5cc(C(=O)OCc6ccccc6)ccc5C(=O)O)cc4)c3)cc2)c1.

What is the InChIKey of 2-[[4-[3-[4-[(2-carboxy-5-phenylmethoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-phenylmethoxycarbonylbenzoic acid?

The InChIKey is QWQCPONYCYOFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N2O12/c53-46(45-27-35(15-25-44(45)48(56)57)50(59)61-30-33-10-5-2-6-11-33)51-37-16-20-39(21-17-37)63-41-12-7-13-42(28-41)64-40-22-18-38(19-23-40)52-62-31-36-26-34(14-24-43(36)47(54)55)49(58)60-29-32-8-3-1-4-9-32/h1-28,52H,29-31H2,(H,51,53)(H,54,55)(H,56,57).

What are the key properties of 2-[[4-[3-[4-[(2-carboxy-5-phenylmethoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-phenylmethoxycarbonylbenzoic acid?

2-[[4-[3-[4-[(2-carboxy-5-phenylmethoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-phenylmethoxycarbonylbenzoic acid has a molecular weight of 858.86 g/mol, XLogP of 10.18, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[4-[(2-carboxy-5-phenylmethoxycarbonylbenzoyl)amino]phenoxy]phenoxy]anilino]oxymethyl]-4-phenylmethoxycarbonylbenzoic acid is sourced from PubChem (CID 20733450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).