sodium;3-chlorophenol;(3-chlorophenyl) N,N-diethylcarbamate;N,N-diethylcarbamoyl chloride;hydride

C22H30Cl3N2NaO4 — CID 159038669

IUPACsodium;3-chlorophenol;(3-chlorophenyl) N,N-diethylcarbamate;N,N-diethylcarbamoyl chloride;hydride
SMILESCCN(CC)C(=O)Cl.CCN(CC)C(=O)Oc1cccc(Cl)c1.Oc1cccc(Cl)c1.[H-].[Na+]
InChIInChI=1S/C11H14ClNO2.C6H5ClO.C5H10ClNO.Na.H/c1-3-13(4-2)11(14)15-10-7-5-6-9(12)8-10;7-5-2-1-3-6(8)4-5;1-3-7(4-2)5(6)8;;/h5-8H,3-4H2,1-2H3;1-4,8H;3-4H2,1-2H3;;/q;;;+1;-1
InChIKeyOXBUKQPREIGBDD-UHFFFAOYSA-N
MW515.84 g/mol
LogP4.03
Rot. Bonds5

About sodium;3-chlorophenol;(3-chlorophenyl) N,N-diethylcarbamate;N,N-diethylcarbamoyl chloride;hydride

sodium;3-chlorophenol;(3-chlorophenyl) N,N-diethylcarbamate;N,N-diethylcarbamoyl chloride;hydride (PubChem CID 159038669) has the molecular formula C22H30Cl3N2NaO4 and a molecular weight of 515.84 g/mol. Its IUPAC name is sodium;3-chlorophenol;(3-chlorophenyl) N,N-diethylcarbamate;N,N-diethylcarbamoyl chloride;hydride.

Molecular Properties

Compound Namesodium;3-chlorophenol;(3-chlorophenyl) N,N-diethylcarbamate;N,N-diethylcarbamoyl chloride;hydride
PubChem CID159038669
Molecular FormulaC22H30Cl3N2NaO4
Molecular Weight515.84 g/mol
Exact Mass514.12
IUPAC Namesodium;3-chlorophenol;(3-chlorophenyl) N,N-diethylcarbamate;N,N-diethylcarbamoyl chloride;hydride
SMILESCCN(CC)C(=O)Cl.CCN(CC)C(=O)Oc1cccc(Cl)c1.Oc1cccc(Cl)c1.[H-].[Na+]
InChIInChI=1S/C11H14ClNO2.C6H5ClO.C5H10ClNO.Na.H/c1-3-13(4-2)11(14)15-10-7-5-6-9(12)8-10;7-5-2-1-3-6(8)4-5;1-3-7(4-2)5(6)8;;/h5-8H,3-4H2,1-2H3;1-4,8H;3-4H2,1-2H3;;/q;;;+1;-1
InChIKeyOXBUKQPREIGBDD-UHFFFAOYSA-N
XLogP4.03
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.84
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3-chlorophenoxy)-N,N-diethylpropanamide
CID 40538344
(3-formylphenyl) N,N-diethylcarbamate
CID 46832010
[3-(trifluoromethyl)phenyl] N,N-diethylcarbamate
CID 102099488
(3-chlorophenyl) propyl carbonate
CID 91713194
(3-pyrrolidin-1-ylphenyl) N,N-diethylcarbamate
CID 13483047
[3-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]phenyl] N,N-diethylcarbamate
CID 134155691
[3-[1-(dimethylamino)ethyl]phenyl] N,N-diethylcarbamate;hydrochloride
CID 117069146
(3-chlorophenyl) 2,2-dimethylbutanoate
CID 174788639
(3-chlorophenyl) 2-hydroxyacetate
CID 130620336
(2,3-dihydroxyphenyl) N,N-diethylcarbamate
CID 131845695
[3-(1-chloropropan-2-yloxycarbonylamino)phenyl] N,N-diethylcarbamate
CID 54450752
[3-(piperidin-1-ylmethyl)phenyl] N,N-diethylcarbamate
CID 10924256

Frequently Asked Questions

What is the IUPAC name of sodium;3-chlorophenol;(3-chlorophenyl) N,N-diethylcarbamate;N,N-diethylcarbamoyl chloride;hydride?
The IUPAC name of sodium;3-chlorophenol;(3-chlorophenyl) N,N-diethylcarbamate;N,N-diethylcarbamoyl chloride;hydride (CID 159038669) is sodium;3-chlorophenol;(3-chlorophenyl) N,N-diethylcarbamate;N,N-diethylcarbamoyl chloride;hydride.
What is the SMILES notation for sodium;3-chlorophenol;(3-chlorophenyl) N,N-diethylcarbamate;N,N-diethylcarbamoyl chloride;hydride?
The canonical SMILES for sodium;3-chlorophenol;(3-chlorophenyl) N,N-diethylcarbamate;N,N-diethylcarbamoyl chloride;hydride is CCN(CC)C(=O)Cl.CCN(CC)C(=O)Oc1cccc(Cl)c1.Oc1cccc(Cl)c1.[H-].[Na+].
What is the InChIKey of sodium;3-chlorophenol;(3-chlorophenyl) N,N-diethylcarbamate;N,N-diethylcarbamoyl chloride;hydride?
The InChIKey is OXBUKQPREIGBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2.C6H5ClO.C5H10ClNO.Na.H/c1-3-13(4-2)11(14)15-10-7-5-6-9(12)8-10;7-5-2-1-3-6(8)4-5;1-3-7(4-2)5(6)8;;/h5-8H,3-4H2,1-2H3;1-4,8H;3-4H2,1-2H3;;/q;;;+1;-1.
What are the key properties of sodium;3-chlorophenol;(3-chlorophenyl) N,N-diethylcarbamate;N,N-diethylcarbamoyl chloride;hydride?
sodium;3-chlorophenol;(3-chlorophenyl) N,N-diethylcarbamate;N,N-diethylcarbamoyl chloride;hydride has a molecular weight of 515.84 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;3-chlorophenol;(3-chlorophenyl) N,N-diethylcarbamate;N,N-diethylcarbamoyl chloride;hydride is sourced from PubChem (CID 159038669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).