methyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

C31H39NO3 — CID 90377332

About methyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90377332) has the molecular formula C31H39NO3 and a molecular weight of 473.66 g/mol. Its IUPAC name is methyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 90377332
• Molecular Formula: C31H39NO3
• Molecular Weight: 473.66 g/mol
• Exact Mass: 473.29
• IUPAC Name: methyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)C(OC(C)(C)C)c1c(C)c(N)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
• InChI: InChI=1S/C31H39NO3/c1-17-11-13-23(15-19(17)3)25-21(5)26(24-14-12-18(2)20(4)16-24)28(32)22(6)27(25)29(30(33)34-10)35-31(7,8)9/h11-16,29H,32H2,1-10H3
• InChIKey: XMGXDMAXKCRCHE-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 61.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.66
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of methyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90377332) is methyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

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

The canonical SMILES for methyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1c(C)c(N)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1.

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

The InChIKey is XMGXDMAXKCRCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO3/c1-17-11-13-23(15-19(17)3)25-21(5)26(24-14-12-18(2)20(4)16-24)28(32)22(6)27(25)29(30(33)34-10)35-31(7,8)9/h11-16,29H,32H2,1-10H3.

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

methyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 473.66 g/mol, XLogP of 7.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-amino-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90377332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).