3-[[5-acetyl-2-(2-methylpropoxy)phenyl]carbamoyl]benzoic acid

C20H21NO5 — CID 118626462

IUPAC3-[[5-acetyl-2-(2-methylpropoxy)phenyl]carbamoyl]benzoic acid
SMILESCC(=O)c1ccc(OCC(C)C)c(NC(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C20H21NO5/c1-12(2)11-26-18-8-7-14(13(3)22)10-17(18)21-19(23)15-5-4-6-16(9-15)20(24)25/h4-10,12H,11H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyXLDGLKJIXVUZNV-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.87
Rot. Bonds7

About 3-[[5-acetyl-2-(2-methylpropoxy)phenyl]carbamoyl]benzoic acid

3-[[5-acetyl-2-(2-methylpropoxy)phenyl]carbamoyl]benzoic acid (PubChem CID 118626462) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-[[5-acetyl-2-(2-methylpropoxy)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-acetyl-2-(2-methylpropoxy)phenyl]carbamoyl]benzoic acid
PubChem CID118626462
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name3-[[5-acetyl-2-(2-methylpropoxy)phenyl]carbamoyl]benzoic acid
SMILESCC(=O)c1ccc(OCC(C)C)c(NC(=O)c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C20H21NO5/c1-12(2)11-26-18-8-7-14(13(3)22)10-17(18)21-19(23)15-5-4-6-16(9-15)20(24)25/h4-10,12H,11H2,1-3H3,(H,21,23)(H,24,25)
InChIKeyXLDGLKJIXVUZNV-UHFFFAOYSA-N
XLogP3.87
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-acetyl-2-(2-methylpropoxy)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[5-acetyl-2-(2-methylpropoxy)phenyl]carbamoyl]benzoic acid (CID 118626462) is 3-[[5-acetyl-2-(2-methylpropoxy)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[5-acetyl-2-(2-methylpropoxy)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[5-acetyl-2-(2-methylpropoxy)phenyl]carbamoyl]benzoic acid is CC(=O)c1ccc(OCC(C)C)c(NC(=O)c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[5-acetyl-2-(2-methylpropoxy)phenyl]carbamoyl]benzoic acid?
The InChIKey is XLDGLKJIXVUZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-12(2)11-26-18-8-7-14(13(3)22)10-17(18)21-19(23)15-5-4-6-16(9-15)20(24)25/h4-10,12H,11H2,1-3H3,(H,21,23)(H,24,25).
What are the key properties of 3-[[5-acetyl-2-(2-methylpropoxy)phenyl]carbamoyl]benzoic acid?
3-[[5-acetyl-2-(2-methylpropoxy)phenyl]carbamoyl]benzoic acid has a molecular weight of 355.39 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-acetyl-2-(2-methylpropoxy)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 118626462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).