methyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-hydroxyacetate

C26H28BrNO3 — CID 90377399

IUPACmethyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-hydroxyacetate
SMILESCOC(=O)C(O)c1c(Br)c(N)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C26H28BrNO3/c1-13-7-9-18(11-15(13)3)20-17(5)21(19-10-8-14(2)16(4)12-19)24(28)23(27)22(20)25(29)26(30)31-6/h7-12,25,29H,28H2,1-6H3
InChIKeyLJBIHMPLFDYYHV-UHFFFAOYSA-N
MW482.42 g/mol
LogP6.11
Rot. Bonds4

About methyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-hydroxyacetate

methyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-hydroxyacetate (PubChem CID 90377399) has the molecular formula C26H28BrNO3 and a molecular weight of 482.42 g/mol. Its IUPAC name is methyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-hydroxyacetate
PubChem CID90377399
Molecular FormulaC26H28BrNO3
Molecular Weight482.42 g/mol
Exact Mass481.13
IUPAC Namemethyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-hydroxyacetate
SMILESCOC(=O)C(O)c1c(Br)c(N)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C26H28BrNO3/c1-13-7-9-18(11-15(13)3)20-17(5)21(19-10-8-14(2)16(4)12-19)24(28)23(27)22(20)25(29)26(30)31-6/h7-12,25,29H,28H2,1-6H3
InChIKeyLJBIHMPLFDYYHV-UHFFFAOYSA-N
XLogP6.11
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.42
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-hydroxyacetate?
The IUPAC name of methyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-hydroxyacetate (CID 90377399) is methyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-hydroxyacetate.
What is the SMILES notation for methyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-hydroxyacetate?
The canonical SMILES for methyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-hydroxyacetate is COC(=O)C(O)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-hydroxyacetate?
The InChIKey is LJBIHMPLFDYYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrNO3/c1-13-7-9-18(11-15(13)3)20-17(5)21(19-10-8-14(2)16(4)12-19)24(28)23(27)22(20)25(29)26(30)31-6/h7-12,25,29H,28H2,1-6H3.
What are the key properties of methyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-hydroxyacetate?
methyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-hydroxyacetate has a molecular weight of 482.42 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 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-hydroxyacetate is sourced from PubChem (CID 90377399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).