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

C29H34BrNO3 — CID 90380432

IUPAC2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c(Br)c2N)cc1C
InChIInChI=1S/C29H34BrNO3/c1-15-9-11-20(13-17(15)3)22-19(5)23(21-12-10-16(2)18(4)14-21)26(31)25(30)24(22)27(28(32)33)34-29(6,7)8/h9-14,27H,31H2,1-8H3,(H,32,33)
InChIKeyVBDAFEYHAREQOI-UHFFFAOYSA-N
MW524.50 g/mol
LogP7.85
Rot. Bonds5

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

2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90380432) has the molecular formula C29H34BrNO3 and a molecular weight of 524.50 g/mol. Its IUPAC name is 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90380432
Molecular FormulaC29H34BrNO3
Molecular Weight524.50 g/mol
Exact Mass523.17
IUPAC Name2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c(Br)c2N)cc1C
InChIInChI=1S/C29H34BrNO3/c1-15-9-11-20(13-17(15)3)22-19(5)23(21-12-10-16(2)18(4)14-21)26(31)25(30)24(22)27(28(32)33)34-29(6,7)8/h9-14,27H,31H2,1-8H3,(H,32,33)
InChIKeyVBDAFEYHAREQOI-UHFFFAOYSA-N
XLogP7.85
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.50
LogP ≤ 57.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90380432) is 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)c(-c3ccc(C)c(C)c3)c(C(OC(C)(C)C)C(=O)O)c(Br)c2N)cc1C.
What is the InChIKey of 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is VBDAFEYHAREQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrNO3/c1-15-9-11-20(13-17(15)3)22-19(5)23(21-12-10-16(2)18(4)14-21)26(31)25(30)24(22)27(28(32)33)34-29(6,7)8/h9-14,27H,31H2,1-8H3,(H,32,33).
What are the key properties of 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 524.50 g/mol, XLogP of 7.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90380432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).