2-[2,4-bis(3,4-dimethylphenyl)-5-[1-hydroxyethyl(methyl)amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C33H43NO4 — CID 134526488

About 2-[2,4-bis(3,4-dimethylphenyl)-5-[1-hydroxyethyl(methyl)amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2,4-bis(3,4-dimethylphenyl)-5-[1-hydroxyethyl(methyl)amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134526488) has the molecular formula C33H43NO4 and a molecular weight of 517.71 g/mol. Its IUPAC name is 2-[2,4-bis(3,4-dimethylphenyl)-5-[1-hydroxyethyl(methyl)amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2,4-bis(3,4-dimethylphenyl)-5-[1-hydroxyethyl(methyl)amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 134526488
• Molecular Formula: C33H43NO4
• Molecular Weight: 517.71 g/mol
• Exact Mass: 517.32
• IUPAC Name: 2-[2,4-bis(3,4-dimethylphenyl)-5-[1-hydroxyethyl(methyl)amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(N(C)C(C)O)c(C)c2C(OC(C)(C)C)C(=O)O)cc1C
• InChI: InChI=1S/C33H43NO4/c1-18-12-14-25(16-20(18)3)27-22(5)28(26-15-13-19(2)21(4)17-26)30(34(11)24(7)35)23(6)29(27)31(32(36)37)38-33(8,9)10/h12-17,24,31,35H,1-11H3,(H,36,37)
• InChIKey: BGBBZFJJLZMGOP-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.71
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(3,4-dimethylphenyl)-5-[1-hydroxyethyl(methyl)amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of 2-[2,4-bis(3,4-dimethylphenyl)-5-[1-hydroxyethyl(methyl)amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134526488) is 2-[2,4-bis(3,4-dimethylphenyl)-5-[1-hydroxyethyl(methyl)amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for 2-[2,4-bis(3,4-dimethylphenyl)-5-[1-hydroxyethyl(methyl)amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for 2-[2,4-bis(3,4-dimethylphenyl)-5-[1-hydroxyethyl(methyl)amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(N(C)C(C)O)c(C)c2C(OC(C)(C)C)C(=O)O)cc1C.

What is the InChIKey of 2-[2,4-bis(3,4-dimethylphenyl)-5-[1-hydroxyethyl(methyl)amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is BGBBZFJJLZMGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43NO4/c1-18-12-14-25(16-20(18)3)27-22(5)28(26-15-13-19(2)21(4)17-26)30(34(11)24(7)35)23(6)29(27)31(32(36)37)38-33(8,9)10/h12-17,24,31,35H,1-11H3,(H,36,37).

What are the key properties of 2-[2,4-bis(3,4-dimethylphenyl)-5-[1-hydroxyethyl(methyl)amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

2-[2,4-bis(3,4-dimethylphenyl)-5-[1-hydroxyethyl(methyl)amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 517.71 g/mol, XLogP of 7.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis(3,4-dimethylphenyl)-5-[1-hydroxyethyl(methyl)amino]-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134526488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).