2-[[4-[3-[4-[(2-carboxy-5-methylbenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-methylbenzoic acid

C35H36N2O8 — CID 20733185

About 2-[[4-[3-[4-[(2-carboxy-5-methylbenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-methylbenzoic acid

2-[[4-[3-[4-[(2-carboxy-5-methylbenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-methylbenzoic acid (PubChem CID 20733185) has the molecular formula C35H36N2O8 and a molecular weight of 612.68 g/mol. Its IUPAC name is 2-[[4-[3-[4-[(2-carboxy-5-methylbenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[4-[(2-carboxy-5-methylbenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-methylbenzoic acid
• PubChem CID: 20733185
• Molecular Formula: C35H36N2O8
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.25
• IUPAC Name: 2-[[4-[3-[4-[(2-carboxy-5-methylbenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-methylbenzoic acid
• SMILES: Cc1ccc(C(=O)O)c(CONc2ccc(OCC(C)(C)COc3ccc(NC(=O)c4cc(C)ccc4C(=O)O)cc3)cc2)c1
• InChI: InChI=1S/C35H36N2O8/c1-22-5-15-29(33(39)40)24(17-22)19-45-37-26-9-13-28(14-10-26)44-21-35(3,4)20-43-27-11-7-25(8-12-27)36-32(38)31-18-23(2)6-16-30(31)34(41)42/h5-18,37H,19-21H2,1-4H3,(H,36,38)(H,39,40)(H,41,42)
• InChIKey: UCWKUTUGGSCLDS-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 143.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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-methylbenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-methylbenzoic acid?

The IUPAC name of 2-[[4-[3-[4-[(2-carboxy-5-methylbenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-methylbenzoic acid (CID 20733185) is 2-[[4-[3-[4-[(2-carboxy-5-methylbenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-methylbenzoic acid.

What is the SMILES notation for 2-[[4-[3-[4-[(2-carboxy-5-methylbenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-methylbenzoic acid?

The canonical SMILES for 2-[[4-[3-[4-[(2-carboxy-5-methylbenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(CONc2ccc(OCC(C)(C)COc3ccc(NC(=O)c4cc(C)ccc4C(=O)O)cc3)cc2)c1.

What is the InChIKey of 2-[[4-[3-[4-[(2-carboxy-5-methylbenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-methylbenzoic acid?

The InChIKey is UCWKUTUGGSCLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O8/c1-22-5-15-29(33(39)40)24(17-22)19-45-37-26-9-13-28(14-10-26)44-21-35(3,4)20-43-27-11-7-25(8-12-27)36-32(38)31-18-23(2)6-16-30(31)34(41)42/h5-18,37H,19-21H2,1-4H3,(H,36,38)(H,39,40)(H,41,42).

What are the key properties of 2-[[4-[3-[4-[(2-carboxy-5-methylbenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-methylbenzoic acid?

2-[[4-[3-[4-[(2-carboxy-5-methylbenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-methylbenzoic acid has a molecular weight of 612.68 g/mol, XLogP of 6.98, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[4-[(2-carboxy-5-methylbenzoyl)amino]phenoxy]-2,2-dimethylpropoxy]anilino]oxymethyl]-4-methylbenzoic acid is sourced from PubChem (CID 20733185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).