sodium;(4-chlorophenyl) 4-[[acetyloxy(cyclohexyl)methoxy]carbonylamino]butanoate;hydride

C20H27ClNNaO6 — CID 173024041

IUPACsodium;(4-chlorophenyl) 4-[[acetyloxy(cyclohexyl)methoxy]carbonylamino]butanoate;hydride
SMILESCC(=O)OC(OC(=O)NCCCC(=O)Oc1ccc(Cl)cc1)C1CCCCC1.[H-].[Na+]
InChIInChI=1S/C20H26ClNO6.Na.H/c1-14(23)26-19(15-6-3-2-4-7-15)28-20(25)22-13-5-8-18(24)27-17-11-9-16(21)10-12-17;;/h9-12,15,19H,2-8,13H2,1H3,(H,22,25);;/q;+1;-1
InChIKeyOUFJIXHBGFWQOF-UHFFFAOYSA-N
MW435.88 g/mol
LogP1.34
Rot. Bonds8

About sodium;(4-chlorophenyl) 4-[[acetyloxy(cyclohexyl)methoxy]carbonylamino]butanoate;hydride

sodium;(4-chlorophenyl) 4-[[acetyloxy(cyclohexyl)methoxy]carbonylamino]butanoate;hydride (PubChem CID 173024041) has the molecular formula C20H27ClNNaO6 and a molecular weight of 435.88 g/mol. Its IUPAC name is sodium;(4-chlorophenyl) 4-[[acetyloxy(cyclohexyl)methoxy]carbonylamino]butanoate;hydride.

Molecular Properties

Compound Namesodium;(4-chlorophenyl) 4-[[acetyloxy(cyclohexyl)methoxy]carbonylamino]butanoate;hydride
PubChem CID173024041
Molecular FormulaC20H27ClNNaO6
Molecular Weight435.88 g/mol
Exact Mass435.14
IUPAC Namesodium;(4-chlorophenyl) 4-[[acetyloxy(cyclohexyl)methoxy]carbonylamino]butanoate;hydride
SMILESCC(=O)OC(OC(=O)NCCCC(=O)Oc1ccc(Cl)cc1)C1CCCCC1.[H-].[Na+]
InChIInChI=1S/C20H26ClNO6.Na.H/c1-14(23)26-19(15-6-3-2-4-7-15)28-20(25)22-13-5-8-18(24)27-17-11-9-16(21)10-12-17;;/h9-12,15,19H,2-8,13H2,1H3,(H,22,25);;/q;+1;-1
InChIKeyOUFJIXHBGFWQOF-UHFFFAOYSA-N
XLogP1.34
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.88
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium;1-[[4-(4-chlorophenoxy)-4-oxobutyl]carbamoyloxy]butyl cyclopentanecarboxylate;hydride
CID 173014754
sodium;(4-chlorophenyl) 4-[(4,4-dimethyl-3-oxopentan-2-yl)oxycarbonylamino]butanoate;hydride
CID 173024139
sodium;(4-chlorophenyl) 4-(1-butanoyloxypropoxycarbonylamino)butanoate;hydride
CID 173014826
(4-chlorophenyl) 4-[[(1S)-1-butanoyloxybutoxy]carbonylamino]butanoate
CID 66755194
sodium 4-[[butanoyloxy(cyclohexyl)methoxy]carbonylamino]-2-(4-chlorophenyl)butanoate
CID 66753476
(4-chlorophenyl) pentanoate
CID 532709
(4-propoxyphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
CID 26197497
5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate
CID 91718068
sodium;[1-[[1-(4-chlorophenoxy)-1-oxobutan-2-yl]carbamoyloxy]-2-methylpropyl] cyclohexanecarboxylate;hydride
CID 173194013
(4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 137320625
4-[[[(4-chlorophenyl)-cyclopentylmethyl]-methylcarbamoyl]amino]butanoic acid
CID 122022508
methyl 3-(4-chlorophenyl)-3-[4-(cyclohexylcarbamoylamino)butanoylamino]propanoate
CID 55513615

Frequently Asked Questions

What is the IUPAC name of sodium;(4-chlorophenyl) 4-[[acetyloxy(cyclohexyl)methoxy]carbonylamino]butanoate;hydride?
The IUPAC name of sodium;(4-chlorophenyl) 4-[[acetyloxy(cyclohexyl)methoxy]carbonylamino]butanoate;hydride (CID 173024041) is sodium;(4-chlorophenyl) 4-[[acetyloxy(cyclohexyl)methoxy]carbonylamino]butanoate;hydride.
What is the SMILES notation for sodium;(4-chlorophenyl) 4-[[acetyloxy(cyclohexyl)methoxy]carbonylamino]butanoate;hydride?
The canonical SMILES for sodium;(4-chlorophenyl) 4-[[acetyloxy(cyclohexyl)methoxy]carbonylamino]butanoate;hydride is CC(=O)OC(OC(=O)NCCCC(=O)Oc1ccc(Cl)cc1)C1CCCCC1.[H-].[Na+].
What is the InChIKey of sodium;(4-chlorophenyl) 4-[[acetyloxy(cyclohexyl)methoxy]carbonylamino]butanoate;hydride?
The InChIKey is OUFJIXHBGFWQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO6.Na.H/c1-14(23)26-19(15-6-3-2-4-7-15)28-20(25)22-13-5-8-18(24)27-17-11-9-16(21)10-12-17;;/h9-12,15,19H,2-8,13H2,1H3,(H,22,25);;/q;+1;-1.
What are the key properties of sodium;(4-chlorophenyl) 4-[[acetyloxy(cyclohexyl)methoxy]carbonylamino]butanoate;hydride?
sodium;(4-chlorophenyl) 4-[[acetyloxy(cyclohexyl)methoxy]carbonylamino]butanoate;hydride has a molecular weight of 435.88 g/mol, XLogP of 1.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(4-chlorophenyl) 4-[[acetyloxy(cyclohexyl)methoxy]carbonylamino]butanoate;hydride is sourced from PubChem (CID 173024041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).