4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoic acid

C19H21NO4 — CID 3081027

IUPAC4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoic acid
SMILESCC(C)c1ccc(C(=O)NCCOc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H21NO4/c1-13(2)14-3-5-15(6-4-14)18(21)20-11-12-24-17-9-7-16(8-10-17)19(22)23/h3-10,13H,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyODLDHXPJRGNTPC-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.32
Rot. Bonds7

About 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoic acid

4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoic acid (PubChem CID 3081027) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoic acid
PubChem CID3081027
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoic acid
SMILESCC(C)c1ccc(C(=O)NCCOc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H21NO4/c1-13(2)14-3-5-15(6-4-14)18(21)20-11-12-24-17-9-7-16(8-10-17)19(22)23/h3-10,13H,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyODLDHXPJRGNTPC-UHFFFAOYSA-N
XLogP3.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoic acid (CID 3081027) is 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoic acid is CC(C)c1ccc(C(=O)NCCOc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoic acid?
The InChIKey is ODLDHXPJRGNTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-13(2)14-3-5-15(6-4-14)18(21)20-11-12-24-17-9-7-16(8-10-17)19(22)23/h3-10,13H,11-12H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoic acid?
4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 3081027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).