benzyl [2,3-dichloro-4-(2,2-dimethylpropanoylamino)phenyl] carbonate

C19H19Cl2NO4 — CID 15240296

IUPACbenzyl [2,3-dichloro-4-(2,2-dimethylpropanoylamino)phenyl] carbonate
SMILESCC(C)(C)C(=O)Nc1ccc(OC(=O)OCc2ccccc2)c(Cl)c1Cl
InChIInChI=1S/C19H19Cl2NO4/c1-19(2,3)17(23)22-13-9-10-14(16(21)15(13)20)26-18(24)25-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyFDDJZSUSLHKSMG-UHFFFAOYSA-N
MW396.27 g/mol
LogP5.69
Rot. Bonds4

About benzyl [2,3-dichloro-4-(2,2-dimethylpropanoylamino)phenyl] carbonate

benzyl [2,3-dichloro-4-(2,2-dimethylpropanoylamino)phenyl] carbonate (PubChem CID 15240296) has the molecular formula C19H19Cl2NO4 and a molecular weight of 396.27 g/mol. Its IUPAC name is benzyl [2,3-dichloro-4-(2,2-dimethylpropanoylamino)phenyl] carbonate.

Molecular Properties

Compound Namebenzyl [2,3-dichloro-4-(2,2-dimethylpropanoylamino)phenyl] carbonate
PubChem CID15240296
Molecular FormulaC19H19Cl2NO4
Molecular Weight396.27 g/mol
Exact Mass395.07
IUPAC Namebenzyl [2,3-dichloro-4-(2,2-dimethylpropanoylamino)phenyl] carbonate
SMILESCC(C)(C)C(=O)Nc1ccc(OC(=O)OCc2ccccc2)c(Cl)c1Cl
InChIInChI=1S/C19H19Cl2NO4/c1-19(2,3)17(23)22-13-9-10-14(16(21)15(13)20)26-18(24)25-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,22,23)
InChIKeyFDDJZSUSLHKSMG-UHFFFAOYSA-N
XLogP5.69
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.27
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl [2,3-dichloro-4-(2,2-dimethylpropanoylamino)phenyl] carbonate 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

N-(2-benzylperoxyphenyl)-2,2-dimethylpropanamide
CID 135074317
N-(5-acetyl-2-phenylmethoxyphenyl)-2,2-dimethylpropanamide
CID 82156316
benzyl (2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutanoate
CID 165166794
benzyl 2-[2-(2,2-dimethylpropanoylamino)-4,5-dimethylphenyl]-3-oxobutanoate
CID 102498622
benzyl (2-hydroxy-2-phenylpropyl) carbonate
CID 139815152
methyl 5-(phenylmethoxycarbonylamino)-2-phenylmethoxycarbonyloxybenzoate
CID 139741057
2-(2,2-dimethylpropanoylamino)-4-fluoro-6-phenylmethoxybenzoic acid
CID 90117385
benzyl (2-nitrosophenyl) carbonate
CID 88882710
benzyl (2,4,6-trichlorophenyl) carbonate
CID 165347479
benzyl phenylmethoxycarbonyl carbonate
CID 3649378
2-chloro-2-methyl-N-phenylmethoxypropanamide
CID 141458556
benzyl (4-methylphenyl) carbonate
CID 118690287

Frequently Asked Questions

What is the IUPAC name of benzyl [2,3-dichloro-4-(2,2-dimethylpropanoylamino)phenyl] carbonate?
The IUPAC name of benzyl [2,3-dichloro-4-(2,2-dimethylpropanoylamino)phenyl] carbonate (CID 15240296) is benzyl [2,3-dichloro-4-(2,2-dimethylpropanoylamino)phenyl] carbonate.
What is the SMILES notation for benzyl [2,3-dichloro-4-(2,2-dimethylpropanoylamino)phenyl] carbonate?
The canonical SMILES for benzyl [2,3-dichloro-4-(2,2-dimethylpropanoylamino)phenyl] carbonate is CC(C)(C)C(=O)Nc1ccc(OC(=O)OCc2ccccc2)c(Cl)c1Cl.
What is the InChIKey of benzyl [2,3-dichloro-4-(2,2-dimethylpropanoylamino)phenyl] carbonate?
The InChIKey is FDDJZSUSLHKSMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2NO4/c1-19(2,3)17(23)22-13-9-10-14(16(21)15(13)20)26-18(24)25-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,22,23).
What are the key properties of benzyl [2,3-dichloro-4-(2,2-dimethylpropanoylamino)phenyl] carbonate?
benzyl [2,3-dichloro-4-(2,2-dimethylpropanoylamino)phenyl] carbonate has a molecular weight of 396.27 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [2,3-dichloro-4-(2,2-dimethylpropanoylamino)phenyl] carbonate is sourced from PubChem (CID 15240296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).