3-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoic acid

C19H21NO4 — CID 1363752

IUPAC3-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoic acid
SMILESCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H21NO4/c1-19(2,3)14-7-9-16(10-8-14)24-12-17(21)20-15-6-4-5-13(11-15)18(22)23/h4-11H,12H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyHBWHFUOANGBPBY-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.70
Rot. Bonds5

About 3-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoic acid

3-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoic acid (PubChem CID 1363752) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoic acid
PubChem CID1363752
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name3-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoic acid
SMILESCC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C19H21NO4/c1-19(2,3)14-7-9-16(10-8-14)24-12-17(21)20-15-6-4-5-13(11-15)18(22)23/h4-11H,12H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyHBWHFUOANGBPBY-UHFFFAOYSA-N
XLogP3.70
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoic acid (CID 1363752) is 3-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoic acid is CC(C)(C)c1ccc(OCC(=O)Nc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoic acid?
The InChIKey is HBWHFUOANGBPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-19(2,3)14-7-9-16(10-8-14)24-12-17(21)20-15-6-4-5-13(11-15)18(22)23/h4-11H,12H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 3-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoic acid?
3-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-tert-butylphenoxy)acetyl]amino]benzoic acid is sourced from PubChem (CID 1363752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).