sodium;[1-[[1-(4-chlorophenoxy)-1-oxobutan-2-yl]carbamoyloxy]-2-methylpropyl] cyclohexanecarboxylate;hydride

C22H31ClNNaO6 — CID 173194013

IUPACsodium;[1-[[1-(4-chlorophenoxy)-1-oxobutan-2-yl]carbamoyloxy]-2-methylpropyl] cyclohexanecarboxylate;hydride
SMILESCCC(NC(=O)OC(OC(=O)C1CCCCC1)C(C)C)C(=O)Oc1ccc(Cl)cc1.[H-].[Na+]
InChIInChI=1S/C22H30ClNO6.Na.H/c1-4-18(20(26)28-17-12-10-16(23)11-13-17)24-22(27)30-21(14(2)3)29-19(25)15-8-6-5-7-9-15;;/h10-15,18,21H,4-9H2,1-3H3,(H,24,27);;/q;+1;-1
InChIKeyLKUIJHRRODTUHS-UHFFFAOYSA-N
MW463.93 g/mol
LogP1.97
Rot. Bonds8

About sodium;[1-[[1-(4-chlorophenoxy)-1-oxobutan-2-yl]carbamoyloxy]-2-methylpropyl] cyclohexanecarboxylate;hydride

sodium;[1-[[1-(4-chlorophenoxy)-1-oxobutan-2-yl]carbamoyloxy]-2-methylpropyl] cyclohexanecarboxylate;hydride (PubChem CID 173194013) has the molecular formula C22H31ClNNaO6 and a molecular weight of 463.93 g/mol. Its IUPAC name is sodium;[1-[[1-(4-chlorophenoxy)-1-oxobutan-2-yl]carbamoyloxy]-2-methylpropyl] cyclohexanecarboxylate;hydride.

Molecular Properties

Compound Namesodium;[1-[[1-(4-chlorophenoxy)-1-oxobutan-2-yl]carbamoyloxy]-2-methylpropyl] cyclohexanecarboxylate;hydride
PubChem CID173194013
Molecular FormulaC22H31ClNNaO6
Molecular Weight463.93 g/mol
Exact Mass463.17
IUPAC Namesodium;[1-[[1-(4-chlorophenoxy)-1-oxobutan-2-yl]carbamoyloxy]-2-methylpropyl] cyclohexanecarboxylate;hydride
SMILESCCC(NC(=O)OC(OC(=O)C1CCCCC1)C(C)C)C(=O)Oc1ccc(Cl)cc1.[H-].[Na+]
InChIInChI=1S/C22H30ClNO6.Na.H/c1-4-18(20(26)28-17-12-10-16(23)11-13-17)24-22(27)30-21(14(2)3)29-19(25)15-8-6-5-7-9-15;;/h10-15,18,21H,4-9H2,1-3H3,(H,24,27);;/q;+1;-1
InChIKeyLKUIJHRRODTUHS-UHFFFAOYSA-N
XLogP1.97
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[1-(cyclohexylmethylcarbamoyloxy)-2-methylpropyl] cyclohexanecarboxylate
CID 68568677
sodium;1-[[4-(4-chlorophenoxy)-4-oxobutyl]carbamoyloxy]butyl cyclopentanecarboxylate;hydride
CID 173014754
1-[[1-(cyclohexanecarbonyloxy)-2-methylpropoxy]carbonylamino]cyclopropane-1-carboxylic acid
CID 24798407
sodium 2-(4-chlorophenyl)-4-[1-(cyclohexanecarbonyloxy)butoxycarbonylamino]butanoate
CID 66753563
(4-chlorophenyl) 2-bromobutanoate
CID 54235424
[4-(2-aminopropyl)phenyl] cyclopropanecarboxylate
CID 170864830
(4-chlorophenyl) 4-(aminomethyl)cyclohexane-1-carboxylate
CID 71395234
1-O-(4-chlorophenyl) 4-O-ethyl piperidine-1,4-dicarboxylate
CID 127548047
sodium;(4-chlorophenyl) 4-[[acetyloxy(cyclohexyl)methoxy]carbonylamino]butanoate;hydride
CID 173024041
(4-chlorophenyl) 3,4-dimethylpentanoate
CID 123230696
2,4-dimethylhexan-3-yl cyclopentanecarboxylate
CID 70668581
[4-[4-(cyclohexanecarbonyloxy)phenyl]phenyl] cyclohexanecarboxylate
CID 122549311

Frequently Asked Questions

What is the IUPAC name of sodium;[1-[[1-(4-chlorophenoxy)-1-oxobutan-2-yl]carbamoyloxy]-2-methylpropyl] cyclohexanecarboxylate;hydride?
The IUPAC name of sodium;[1-[[1-(4-chlorophenoxy)-1-oxobutan-2-yl]carbamoyloxy]-2-methylpropyl] cyclohexanecarboxylate;hydride (CID 173194013) is sodium;[1-[[1-(4-chlorophenoxy)-1-oxobutan-2-yl]carbamoyloxy]-2-methylpropyl] cyclohexanecarboxylate;hydride.
What is the SMILES notation for sodium;[1-[[1-(4-chlorophenoxy)-1-oxobutan-2-yl]carbamoyloxy]-2-methylpropyl] cyclohexanecarboxylate;hydride?
The canonical SMILES for sodium;[1-[[1-(4-chlorophenoxy)-1-oxobutan-2-yl]carbamoyloxy]-2-methylpropyl] cyclohexanecarboxylate;hydride is CCC(NC(=O)OC(OC(=O)C1CCCCC1)C(C)C)C(=O)Oc1ccc(Cl)cc1.[H-].[Na+].
What is the InChIKey of sodium;[1-[[1-(4-chlorophenoxy)-1-oxobutan-2-yl]carbamoyloxy]-2-methylpropyl] cyclohexanecarboxylate;hydride?
The InChIKey is LKUIJHRRODTUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO6.Na.H/c1-4-18(20(26)28-17-12-10-16(23)11-13-17)24-22(27)30-21(14(2)3)29-19(25)15-8-6-5-7-9-15;;/h10-15,18,21H,4-9H2,1-3H3,(H,24,27);;/q;+1;-1.
What are the key properties of sodium;[1-[[1-(4-chlorophenoxy)-1-oxobutan-2-yl]carbamoyloxy]-2-methylpropyl] cyclohexanecarboxylate;hydride?
sodium;[1-[[1-(4-chlorophenoxy)-1-oxobutan-2-yl]carbamoyloxy]-2-methylpropyl] cyclohexanecarboxylate;hydride has a molecular weight of 463.93 g/mol, XLogP of 1.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[1-[[1-(4-chlorophenoxy)-1-oxobutan-2-yl]carbamoyloxy]-2-methylpropyl] cyclohexanecarboxylate;hydride is sourced from PubChem (CID 173194013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).