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

C31H37NO4 — CID 90377345

IUPAC2-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC(=O)Nc1cc(C(OC(C)(C)C)C(=O)O)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C31H37NO4/c1-17-10-12-23(14-19(17)3)27-21(5)28(24-13-11-18(2)20(4)15-24)26(32-22(6)33)16-25(27)29(30(34)35)36-31(7,8)9/h10-16,29H,1-9H3,(H,32,33)(H,34,35)
InChIKeyMJRHASLRIYCKNL-UHFFFAOYSA-N
MW487.64 g/mol
LogP7.46
Rot. Bonds6

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

2-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 90377345) has the molecular formula C31H37NO4 and a molecular weight of 487.64 g/mol. Its IUPAC name is 2-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID90377345
Molecular FormulaC31H37NO4
Molecular Weight487.64 g/mol
Exact Mass487.27
IUPAC Name2-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCC(=O)Nc1cc(C(OC(C)(C)C)C(=O)O)c(-c2ccc(C)c(C)c2)c(C)c1-c1ccc(C)c(C)c1
InChIInChI=1S/C31H37NO4/c1-17-10-12-23(14-19(17)3)27-21(5)28(24-13-11-18(2)20(4)15-24)26(32-22(6)33)16-25(27)29(30(34)35)36-31(7,8)9/h10-16,29H,1-9H3,(H,32,33)(H,34,35)
InChIKeyMJRHASLRIYCKNL-UHFFFAOYSA-N
XLogP7.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 57.46
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-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 90377345) is 2-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC(=O)Nc1cc(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-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is MJRHASLRIYCKNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO4/c1-17-10-12-23(14-19(17)3)27-21(5)28(24-13-11-18(2)20(4)15-24)26(32-22(6)33)16-25(27)29(30(34)35)36-31(7,8)9/h10-16,29H,1-9H3,(H,32,33)(H,34,35).
What are the key properties of 2-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-acetamido-2,4-bis(3,4-dimethylphenyl)-3-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 487.64 g/mol, XLogP of 7.46, 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-methylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 90377345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).