(4-chlorophenyl) 4-(hexadecylamino)benzoate

C29H42ClNO2 — CID 23457777

IUPAC(4-chlorophenyl) 4-(hexadecylamino)benzoate
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H42ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24-31-27-20-16-25(17-21-27)29(32)33-28-22-18-26(30)19-23-28/h16-23,31H,2-15,24H2,1H3
InChIKeyDXJYEQGEYPJFQI-UHFFFAOYSA-N
MW472.11 g/mol
LogP9.45
Rot. Bonds18

About (4-chlorophenyl) 4-(hexadecylamino)benzoate

(4-chlorophenyl) 4-(hexadecylamino)benzoate (PubChem CID 23457777) has the molecular formula C29H42ClNO2 and a molecular weight of 472.11 g/mol. Its IUPAC name is (4-chlorophenyl) 4-(hexadecylamino)benzoate.

Molecular Properties

Compound Name(4-chlorophenyl) 4-(hexadecylamino)benzoate
PubChem CID23457777
Molecular FormulaC29H42ClNO2
Molecular Weight472.11 g/mol
Exact Mass471.29
IUPAC Name(4-chlorophenyl) 4-(hexadecylamino)benzoate
SMILESCCCCCCCCCCCCCCCCNc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H42ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24-31-27-20-16-25(17-21-27)29(32)33-28-22-18-26(30)19-23-28/h16-23,31H,2-15,24H2,1H3
InChIKeyDXJYEQGEYPJFQI-UHFFFAOYSA-N
XLogP9.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.11
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-chlorophenyl) 4-(hexadecylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl) 4-(hexadecylamino)benzoate?
The IUPAC name of (4-chlorophenyl) 4-(hexadecylamino)benzoate (CID 23457777) is (4-chlorophenyl) 4-(hexadecylamino)benzoate.
What is the SMILES notation for (4-chlorophenyl) 4-(hexadecylamino)benzoate?
The canonical SMILES for (4-chlorophenyl) 4-(hexadecylamino)benzoate is CCCCCCCCCCCCCCCCNc1ccc(C(=O)Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl) 4-(hexadecylamino)benzoate?
The InChIKey is DXJYEQGEYPJFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42ClNO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24-31-27-20-16-25(17-21-27)29(32)33-28-22-18-26(30)19-23-28/h16-23,31H,2-15,24H2,1H3.
What are the key properties of (4-chlorophenyl) 4-(hexadecylamino)benzoate?
(4-chlorophenyl) 4-(hexadecylamino)benzoate has a molecular weight of 472.11 g/mol, XLogP of 9.45, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl) 4-(hexadecylamino)benzoate is sourced from PubChem (CID 23457777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).