hexadecyl 3-[[2-chloro-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate

C38H51ClN2O6 — CID 21327612

IUPAChexadecyl 3-[[2-chloro-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cccc(NC(=O)C(Cl)(C(=O)C(C)(C)C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C38H51ClN2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-47-34(44)28-22-21-23-29(27-28)40-36(46)38(39,35(45)37(2,3)4)41-32(42)30-24-18-19-25-31(30)33(41)43/h18-19,21-25,27H,5-17,20,26H2,1-4H3,(H,40,46)
InChIKeyPSKDCXPWGDYWGR-UHFFFAOYSA-N
MW667.29 g/mol
LogP9.11
Rot. Bonds20

About hexadecyl 3-[[2-chloro-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate

hexadecyl 3-[[2-chloro-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate (PubChem CID 21327612) has the molecular formula C38H51ClN2O6 and a molecular weight of 667.29 g/mol. Its IUPAC name is hexadecyl 3-[[2-chloro-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate.

Molecular Properties

Compound Namehexadecyl 3-[[2-chloro-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
PubChem CID21327612
Molecular FormulaC38H51ClN2O6
Molecular Weight667.29 g/mol
Exact Mass666.34
IUPAC Namehexadecyl 3-[[2-chloro-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cccc(NC(=O)C(Cl)(C(=O)C(C)(C)C)N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C38H51ClN2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-47-34(44)28-22-21-23-29(27-28)40-36(46)38(39,35(45)37(2,3)4)41-32(42)30-24-18-19-25-31(30)33(41)43/h18-19,21-25,27H,5-17,20,26H2,1-4H3,(H,40,46)
InChIKeyPSKDCXPWGDYWGR-UHFFFAOYSA-N
XLogP9.11
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.29
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze hexadecyl 3-[[2-chloro-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-3-oxopentanoyl]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

octadecyl 3-[(2,2-dichloro-3-oxo-3-phenylpropanoyl)amino]benzoate
CID 19845593
dodecyl 3-(chloroamino)benzoate
CID 88633538
butyl 3-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]benzoate
CID 19167960
dodecyl 3-[[2-(3-benzyl-4-methoxy-2,5-dioxoimidazolidin-1-yl)-2-chloro-3-(2-methylphenyl)-3-oxopropanoyl]amino]benzoate
CID 21435720
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
propyl 3-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 19171675
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
propyl 3-[[3-(1,3-dioxoisoindol-2-yl)benzoyl]amino]benzoate
CID 19177391
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
propyl 3-(butoxycarbonylamino)benzoate
CID 19172785
octyl 3-chlorobenzoate
CID 527808

Frequently Asked Questions

What is the IUPAC name of hexadecyl 3-[[2-chloro-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate?
The IUPAC name of hexadecyl 3-[[2-chloro-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate (CID 21327612) is hexadecyl 3-[[2-chloro-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate.
What is the SMILES notation for hexadecyl 3-[[2-chloro-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate?
The canonical SMILES for hexadecyl 3-[[2-chloro-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate is CCCCCCCCCCCCCCCCOC(=O)c1cccc(NC(=O)C(Cl)(C(=O)C(C)(C)C)N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of hexadecyl 3-[[2-chloro-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate?
The InChIKey is PSKDCXPWGDYWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51ClN2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-47-34(44)28-22-21-23-29(27-28)40-36(46)38(39,35(45)37(2,3)4)41-32(42)30-24-18-19-25-31(30)33(41)43/h18-19,21-25,27H,5-17,20,26H2,1-4H3,(H,40,46).
What are the key properties of hexadecyl 3-[[2-chloro-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate?
hexadecyl 3-[[2-chloro-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate has a molecular weight of 667.29 g/mol, XLogP of 9.11, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3-[[2-chloro-2-(1,3-dioxoisoindol-2-yl)-4,4-dimethyl-3-oxopentanoyl]amino]benzoate is sourced from PubChem (CID 21327612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).