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

C31H36BrNO4 — CID 86575468

IUPAC2-[3-acetamido-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC(=O)Nc1c(Br)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C31H36BrNO4/c1-16-10-12-22(14-18(16)3)24-20(5)25(23-13-11-17(2)19(4)15-23)28(33-21(6)34)27(32)26(24)29(30(35)36)37-31(7,8)9/h10-15,29H,1-9H3,(H,33,34)(H,35,36)
InChIKeyVVAUVCCSLWTDHK-UHFFFAOYSA-N
MW566.54 g/mol
LogP8.22
Rot. Bonds6

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

2-[3-acetamido-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86575468) has the molecular formula C31H36BrNO4 and a molecular weight of 566.54 g/mol. Its IUPAC name is 2-[3-acetamido-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[3-acetamido-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86575468
Molecular FormulaC31H36BrNO4
Molecular Weight566.54 g/mol
Exact Mass565.18
IUPAC Name2-[3-acetamido-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC(=O)Nc1c(Br)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C31H36BrNO4/c1-16-10-12-22(14-18(16)3)24-20(5)25(23-13-11-17(2)19(4)15-23)28(33-21(6)34)27(32)26(24)29(30(35)36)37-31(7,8)9/h10-15,29H,1-9H3,(H,33,34)(H,35,36)
InChIKeyVVAUVCCSLWTDHK-UHFFFAOYSA-N
XLogP8.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.54
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-Acetamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-phenyl]-2-tert-butoxy-acetic acid
CID 86575469
2-[2,4-Bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(methylamino)phenyl]-2-tert-butoxy-acetic acid
CID 86575488
2-[2,4-Bis(3,4-dimethylphenyl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377410
2-[5-Benzamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377431
2-[2,4-Bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380227
Methyl 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90380228
methyl (2S)-2-[4-bromo-3-[(2,3-difluorophenyl)methylamino]-2,5-dimethyl-6-(4-methylphenyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118583973
(2S)-2-[2-(3-amino-4-bromo-2-methylphenyl)-10-fluoro-1,4-dimethyl-5-methylsulfonyl-6H-phenanthridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 118584062
Ethane;methyl 2-[2,4-bis(3,4-dimethylphenyl)-3,6-dimethyl-5-[(2,2,2-trifluoroacetyl)amino]phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 145567839
2-(3,4-Dimethylphenyl)-2-oxoethyl 4-[(3-bromo-4-methylbenzoyl)amino]benzoate
CID 1216981
2-[6,8-bis(3,4-dimethylphenyl)-7-methyl-2-oxo-1H-quinolin-5-yl]-2-tert-butoxy-acetic acid
CID 86575543
Methyl 2-[3-amino-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90377327

Frequently Asked Questions

What is the IUPAC name of 2-[3-acetamido-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[3-acetamido-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86575468) is 2-[3-acetamido-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-acetamido-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[3-acetamido-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(=O)Nc1c(Br)c(C(OC(C)(C)C)C(=O)O)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1.
What is the InChIKey of 2-[3-acetamido-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is VVAUVCCSLWTDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36BrNO4/c1-16-10-12-22(14-18(16)3)24-20(5)25(23-13-11-17(2)19(4)15-23)28(33-21(6)34)27(32)26(24)29(30(35)36)37-31(7,8)9/h10-15,29H,1-9H3,(H,33,34)(H,35,36).
What are the key properties of 2-[3-acetamido-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[3-acetamido-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 566.54 g/mol, XLogP of 8.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-acetamido-2-bromo-4,6-bis(3,4-dimethylphenyl)-5-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86575468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).