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

C32H39NO4 — CID 86575469

IUPAC2-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC(=O)Nc1c(C)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/C32H39NO4/c1-17-11-13-24(15-19(17)3)26-21(5)27(25-14-12-18(2)20(4)16-25)29(33-23(7)34)22(6)28(26)30(31(35)36)37-32(8,9)10/h11-16,30H,1-10H3,(H,33,34)(H,35,36)
InChIKeyMEBMHGDJZGLWRQ-UHFFFAOYSA-N
MW501.67 g/mol
LogP7.77
Rot. Bonds6

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

2-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86575469) has the molecular formula C32H39NO4 and a molecular weight of 501.67 g/mol. Its IUPAC name is 2-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86575469
Molecular FormulaC32H39NO4
Molecular Weight501.67 g/mol
Exact Mass501.29
IUPAC Name2-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC(=O)Nc1c(C)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/C32H39NO4/c1-17-11-13-24(15-19(17)3)26-21(5)27(25-14-12-18(2)20(4)16-25)29(33-23(7)34)22(6)28(26)30(31(35)36)37-32(8,9)10/h11-16,30H,1-10H3,(H,33,34)(H,35,36)
InChIKeyMEBMHGDJZGLWRQ-UHFFFAOYSA-N
XLogP7.77
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.67
LogP ≤ 57.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86575469) is 2-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(=O)Nc1c(C)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-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is MEBMHGDJZGLWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO4/c1-17-11-13-24(15-19(17)3)26-21(5)27(25-14-12-18(2)20(4)16-25)29(33-23(7)34)22(6)28(26)30(31(35)36)37-32(8,9)10/h11-16,30H,1-10H3,(H,33,34)(H,35,36).
What are the key properties of 2-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 501.67 g/mol, XLogP of 7.77, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86575469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).