4-[4-(hexadecylamino)benzoyl]oxybenzoic acid

C30H43NO4 — CID 23457749

IUPAC4-[4-(hexadecylamino)benzoyl]oxybenzoic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C30H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24-31-27-20-16-26(17-21-27)30(34)35-28-22-18-25(19-23-28)29(32)33/h16-23,31H,2-15,24H2,1H3,(H,32,33)
InChIKeyGIABNOFJSYIAKL-UHFFFAOYSA-N
MW481.68 g/mol
LogP8.50
Rot. Bonds19

About 4-[4-(hexadecylamino)benzoyl]oxybenzoic acid

4-[4-(hexadecylamino)benzoyl]oxybenzoic acid (PubChem CID 23457749) has the molecular formula C30H43NO4 and a molecular weight of 481.68 g/mol. Its IUPAC name is 4-[4-(hexadecylamino)benzoyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[4-(hexadecylamino)benzoyl]oxybenzoic acid
PubChem CID23457749
Molecular FormulaC30H43NO4
Molecular Weight481.68 g/mol
Exact Mass481.32
IUPAC Name4-[4-(hexadecylamino)benzoyl]oxybenzoic acid
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C30H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24-31-27-20-16-26(17-21-27)30(34)35-28-22-18-25(19-23-28)29(32)33/h16-23,31H,2-15,24H2,1H3,(H,32,33)
InChIKeyGIABNOFJSYIAKL-UHFFFAOYSA-N
XLogP8.50
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 58.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(hexadecylamino)benzoyl]oxybenzoic acid?
The IUPAC name of 4-[4-(hexadecylamino)benzoyl]oxybenzoic acid (CID 23457749) is 4-[4-(hexadecylamino)benzoyl]oxybenzoic acid.
What is the SMILES notation for 4-[4-(hexadecylamino)benzoyl]oxybenzoic acid?
The canonical SMILES for 4-[4-(hexadecylamino)benzoyl]oxybenzoic acid is CCCCCCCCCCCCCCCCNc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[4-(hexadecylamino)benzoyl]oxybenzoic acid?
The InChIKey is GIABNOFJSYIAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24-31-27-20-16-26(17-21-27)30(34)35-28-22-18-25(19-23-28)29(32)33/h16-23,31H,2-15,24H2,1H3,(H,32,33).
What are the key properties of 4-[4-(hexadecylamino)benzoyl]oxybenzoic acid?
4-[4-(hexadecylamino)benzoyl]oxybenzoic acid has a molecular weight of 481.68 g/mol, XLogP of 8.50, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hexadecylamino)benzoyl]oxybenzoic acid is sourced from PubChem (CID 23457749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).