octadecyl 3-[(2,2-dichloro-3-oxo-3-phenylpropanoyl)amino]benzoate

C34H47Cl2NO4 — CID 19845593

IUPACoctadecyl 3-[(2,2-dichloro-3-oxo-3-phenylpropanoyl)amino]benzoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1cccc(NC(=O)C(Cl)(Cl)C(=O)c2ccccc2)c1
InChIInChI=1S/C34H47Cl2NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-41-32(39)29-24-21-25-30(27-29)37-33(40)34(35,36)31(38)28-22-18-17-19-23-28/h17-19,21-25,27H,2-16,20,26H2,1H3,(H,37,40)
InChIKeySOQXOLDKXYRJBG-UHFFFAOYSA-N
MW604.66 g/mol
LogP10.10
Rot. Bonds22

About octadecyl 3-[(2,2-dichloro-3-oxo-3-phenylpropanoyl)amino]benzoate

octadecyl 3-[(2,2-dichloro-3-oxo-3-phenylpropanoyl)amino]benzoate (PubChem CID 19845593) has the molecular formula C34H47Cl2NO4 and a molecular weight of 604.66 g/mol. Its IUPAC name is octadecyl 3-[(2,2-dichloro-3-oxo-3-phenylpropanoyl)amino]benzoate.

Molecular Properties

Compound Nameoctadecyl 3-[(2,2-dichloro-3-oxo-3-phenylpropanoyl)amino]benzoate
PubChem CID19845593
Molecular FormulaC34H47Cl2NO4
Molecular Weight604.66 g/mol
Exact Mass603.29
IUPAC Nameoctadecyl 3-[(2,2-dichloro-3-oxo-3-phenylpropanoyl)amino]benzoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1cccc(NC(=O)C(Cl)(Cl)C(=O)c2ccccc2)c1
InChIInChI=1S/C34H47Cl2NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-41-32(39)29-24-21-25-30(27-29)37-33(40)34(35,36)31(38)28-22-18-17-19-23-28/h17-19,21-25,27H,2-16,20,26H2,1H3,(H,37,40)
InChIKeySOQXOLDKXYRJBG-UHFFFAOYSA-N
XLogP10.10
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 510.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze octadecyl 3-[(2,2-dichloro-3-oxo-3-phenylpropanoyl)amino]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

dodecyl 3-(chloroamino)benzoate
CID 88633538
hexadecyl 3-[[2-chloro-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
CID 21327612
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
hexyl benzoate
CID 23235
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
propyl 3-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 19171675
CID 172820816
CID 172820816
butyl benzoate;hexyl benzoate
CID 22163024
CID 162308343
CID 162308343
3-(butoxycarbonylamino)benzoic acid
CID 70253445

Frequently Asked Questions

What is the IUPAC name of octadecyl 3-[(2,2-dichloro-3-oxo-3-phenylpropanoyl)amino]benzoate?
The IUPAC name of octadecyl 3-[(2,2-dichloro-3-oxo-3-phenylpropanoyl)amino]benzoate (CID 19845593) is octadecyl 3-[(2,2-dichloro-3-oxo-3-phenylpropanoyl)amino]benzoate.
What is the SMILES notation for octadecyl 3-[(2,2-dichloro-3-oxo-3-phenylpropanoyl)amino]benzoate?
The canonical SMILES for octadecyl 3-[(2,2-dichloro-3-oxo-3-phenylpropanoyl)amino]benzoate is CCCCCCCCCCCCCCCCCCOC(=O)c1cccc(NC(=O)C(Cl)(Cl)C(=O)c2ccccc2)c1.
What is the InChIKey of octadecyl 3-[(2,2-dichloro-3-oxo-3-phenylpropanoyl)amino]benzoate?
The InChIKey is SOQXOLDKXYRJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47Cl2NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-26-41-32(39)29-24-21-25-30(27-29)37-33(40)34(35,36)31(38)28-22-18-17-19-23-28/h17-19,21-25,27H,2-16,20,26H2,1H3,(H,37,40).
What are the key properties of octadecyl 3-[(2,2-dichloro-3-oxo-3-phenylpropanoyl)amino]benzoate?
octadecyl 3-[(2,2-dichloro-3-oxo-3-phenylpropanoyl)amino]benzoate has a molecular weight of 604.66 g/mol, XLogP of 10.10, 22 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-[(2,2-dichloro-3-oxo-3-phenylpropanoyl)amino]benzoate is sourced from PubChem (CID 19845593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).