2-[(2,4-dichlorophenoxy)carbonylamino]ethyl N-(4-chlorophenyl)-N-hydroxycarbamate

C16H13Cl3N2O5 — CID 4046130

IUPAC2-[(2,4-dichlorophenoxy)carbonylamino]ethyl N-(4-chlorophenyl)-N-hydroxycarbamate
SMILESO=C(NCCOC(=O)N(O)c1ccc(Cl)cc1)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl3N2O5/c17-10-1-4-12(5-2-10)21(24)16(23)25-8-7-20-15(22)26-14-6-3-11(18)9-13(14)19/h1-6,9,24H,7-8H2,(H,20,22)
InChIKeyPWHOLRVRXRMPMG-UHFFFAOYSA-N
MW419.65 g/mol
LogP4.77
Rot. Bonds5

About 2-[(2,4-dichlorophenoxy)carbonylamino]ethyl N-(4-chlorophenyl)-N-hydroxycarbamate

2-[(2,4-dichlorophenoxy)carbonylamino]ethyl N-(4-chlorophenyl)-N-hydroxycarbamate (PubChem CID 4046130) has the molecular formula C16H13Cl3N2O5 and a molecular weight of 419.65 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenoxy)carbonylamino]ethyl N-(4-chlorophenyl)-N-hydroxycarbamate.

Molecular Properties

Compound Name2-[(2,4-dichlorophenoxy)carbonylamino]ethyl N-(4-chlorophenyl)-N-hydroxycarbamate
PubChem CID4046130
Molecular FormulaC16H13Cl3N2O5
Molecular Weight419.65 g/mol
Exact Mass417.99
IUPAC Name2-[(2,4-dichlorophenoxy)carbonylamino]ethyl N-(4-chlorophenyl)-N-hydroxycarbamate
SMILESO=C(NCCOC(=O)N(O)c1ccc(Cl)cc1)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl3N2O5/c17-10-1-4-12(5-2-10)21(24)16(23)25-8-7-20-15(22)26-14-6-3-11(18)9-13(14)19/h1-6,9,24H,7-8H2,(H,20,22)
InChIKeyPWHOLRVRXRMPMG-UHFFFAOYSA-N
XLogP4.77
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.65
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

bis(2,4-dichlorophenyl) pentanedioate
CID 91739168
4-[2-(2,4-dichlorophenoxy)ethylamino]-4-oxobutanoic acid
CID 9156378
4-(2,4-dichlorophenoxy)-N-[4-[4-(2,4-dichlorophenoxy)butanoylamino]butyl]butanamide
CID 2841733
(2,4-dichlorophenyl) 3-iodoprop-2-ynyl carbonate
CID 23469297
N-(3-aminooxypropyl)-2-(2,4-dichlorophenoxy)acetamide
CID 39401573
ethyl N-[2-(2,4-dichlorophenoxy)acetyl]carbamate
CID 2628002
3-(2,4-dichlorophenoxy)-N-methylpropanehydrazide
CID 116820473
(2,5-dimethylphenyl) N-(2-aminoethyl)carbamate
CID 82283722
ethyl N-[2-(N-acetyl-5-chloro-2-methoxyanilino)ethyl]carbamate
CID 113060315
1-(4-aminophenyl)-3-[(2,4-dichlorophenoxy)methyl]-1-phenylurea
CID 108881014
[2-(2-methoxyethylamino)-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7862378
ethyl 3-[[2-(2,4-dichlorophenoxy)acetyl]amino]propanoate
CID 47437686

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenoxy)carbonylamino]ethyl N-(4-chlorophenyl)-N-hydroxycarbamate?
The IUPAC name of 2-[(2,4-dichlorophenoxy)carbonylamino]ethyl N-(4-chlorophenyl)-N-hydroxycarbamate (CID 4046130) is 2-[(2,4-dichlorophenoxy)carbonylamino]ethyl N-(4-chlorophenyl)-N-hydroxycarbamate.
What is the SMILES notation for 2-[(2,4-dichlorophenoxy)carbonylamino]ethyl N-(4-chlorophenyl)-N-hydroxycarbamate?
The canonical SMILES for 2-[(2,4-dichlorophenoxy)carbonylamino]ethyl N-(4-chlorophenyl)-N-hydroxycarbamate is O=C(NCCOC(=O)N(O)c1ccc(Cl)cc1)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[(2,4-dichlorophenoxy)carbonylamino]ethyl N-(4-chlorophenyl)-N-hydroxycarbamate?
The InChIKey is PWHOLRVRXRMPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O5/c17-10-1-4-12(5-2-10)21(24)16(23)25-8-7-20-15(22)26-14-6-3-11(18)9-13(14)19/h1-6,9,24H,7-8H2,(H,20,22).
What are the key properties of 2-[(2,4-dichlorophenoxy)carbonylamino]ethyl N-(4-chlorophenyl)-N-hydroxycarbamate?
2-[(2,4-dichlorophenoxy)carbonylamino]ethyl N-(4-chlorophenyl)-N-hydroxycarbamate has a molecular weight of 419.65 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenoxy)carbonylamino]ethyl N-(4-chlorophenyl)-N-hydroxycarbamate is sourced from PubChem (CID 4046130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).