3-(2-methylpropoxy)-4-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid

C22H27NO5 — CID 118737555

IUPAC3-(2-methylpropoxy)-4-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid
SMILESCC(C)COc1cccc(C(=O)Nc2ccc(C(=O)O)cc2OCC(C)C)c1
InChIInChI=1S/C22H27NO5/c1-14(2)12-27-18-7-5-6-16(10-18)21(24)23-19-9-8-17(22(25)26)11-20(19)28-13-15(3)4/h5-11,14-15H,12-13H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyJFESCTDCZKREIK-UHFFFAOYSA-N
MW385.46 g/mol
LogP4.71
Rot. Bonds9

About 3-(2-methylpropoxy)-4-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid

3-(2-methylpropoxy)-4-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid (PubChem CID 118737555) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is 3-(2-methylpropoxy)-4-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-(2-methylpropoxy)-4-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid
PubChem CID118737555
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC Name3-(2-methylpropoxy)-4-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid
SMILESCC(C)COc1cccc(C(=O)Nc2ccc(C(=O)O)cc2OCC(C)C)c1
InChIInChI=1S/C22H27NO5/c1-14(2)12-27-18-7-5-6-16(10-18)21(24)23-19-9-8-17(22(25)26)11-20(19)28-13-15(3)4/h5-11,14-15H,12-13H2,1-4H3,(H,23,24)(H,25,26)
InChIKeyJFESCTDCZKREIK-UHFFFAOYSA-N
XLogP4.71
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropoxy)-4-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid?
The IUPAC name of 3-(2-methylpropoxy)-4-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid (CID 118737555) is 3-(2-methylpropoxy)-4-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-(2-methylpropoxy)-4-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid?
The canonical SMILES for 3-(2-methylpropoxy)-4-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid is CC(C)COc1cccc(C(=O)Nc2ccc(C(=O)O)cc2OCC(C)C)c1.
What is the InChIKey of 3-(2-methylpropoxy)-4-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid?
The InChIKey is JFESCTDCZKREIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-14(2)12-27-18-7-5-6-16(10-18)21(24)23-19-9-8-17(22(25)26)11-20(19)28-13-15(3)4/h5-11,14-15H,12-13H2,1-4H3,(H,23,24)(H,25,26).
What are the key properties of 3-(2-methylpropoxy)-4-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid?
3-(2-methylpropoxy)-4-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid has a molecular weight of 385.46 g/mol, XLogP of 4.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropoxy)-4-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid is sourced from PubChem (CID 118737555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).