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

C30H36BrNO3 — CID 90377327

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

methyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90377327) has the molecular formula C30H36BrNO3 and a molecular weight of 538.53 g/mol. Its IUPAC name is methyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• PubChem CID: 90377327
• Molecular Formula: C30H36BrNO3
• Molecular Weight: 538.53 g/mol
• Exact Mass: 537.19
• IUPAC Name: methyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
• SMILES: COC(=O)C(OC(C)(C)C)c1c(Br)c(N)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
• InChI: InChI=1S/C30H36BrNO3/c1-16-10-12-21(14-18(16)3)23-20(5)24(22-13-11-17(2)19(4)15-22)27(32)26(31)25(23)28(29(33)34-9)35-30(6,7)8/h10-15,28H,32H2,1-9H3
• InChIKey: RYECMNGZQSPQRB-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 61.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	7.94
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-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate?

The IUPAC name of methyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90377327) is methyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate.

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

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

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

The InChIKey is RYECMNGZQSPQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BrNO3/c1-16-10-12-21(14-18(16)3)23-20(5)24(22-13-11-17(2)19(4)15-22)27(32)26(31)25(23)28(29(33)34-9)35-30(6,7)8/h10-15,28H,32H2,1-9H3.

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

methyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 538.53 g/mol, XLogP of 7.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90377327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).