sodium;(4-chlorophenyl) 4-(1-butanoyloxypropoxycarbonylamino)butanoate;hydride

C18H25ClNNaO6 — CID 173014826

IUPACsodium;(4-chlorophenyl) 4-(1-butanoyloxypropoxycarbonylamino)butanoate;hydride
SMILESCCCC(=O)OC(CC)OC(=O)NCCCC(=O)Oc1ccc(Cl)cc1.[H-].[Na+]
InChIInChI=1S/C18H24ClNO6.Na.H/c1-3-6-15(21)25-17(4-2)26-18(23)20-12-5-7-16(22)24-14-10-8-13(19)9-11-14;;/h8-11,17H,3-7,12H2,1-2H3,(H,20,23);;/q;+1;-1
InChIKeyGTQPXENMAFDOQA-UHFFFAOYSA-N
MW409.84 g/mol
LogP0.95
Rot. Bonds10

About sodium;(4-chlorophenyl) 4-(1-butanoyloxypropoxycarbonylamino)butanoate;hydride

sodium;(4-chlorophenyl) 4-(1-butanoyloxypropoxycarbonylamino)butanoate;hydride (PubChem CID 173014826) has the molecular formula C18H25ClNNaO6 and a molecular weight of 409.84 g/mol. Its IUPAC name is sodium;(4-chlorophenyl) 4-(1-butanoyloxypropoxycarbonylamino)butanoate;hydride.

Molecular Properties

Compound Namesodium;(4-chlorophenyl) 4-(1-butanoyloxypropoxycarbonylamino)butanoate;hydride
PubChem CID173014826
Molecular FormulaC18H25ClNNaO6
Molecular Weight409.84 g/mol
Exact Mass409.13
IUPAC Namesodium;(4-chlorophenyl) 4-(1-butanoyloxypropoxycarbonylamino)butanoate;hydride
SMILESCCCC(=O)OC(CC)OC(=O)NCCCC(=O)Oc1ccc(Cl)cc1.[H-].[Na+]
InChIInChI=1S/C18H24ClNO6.Na.H/c1-3-6-15(21)25-17(4-2)26-18(23)20-12-5-7-16(22)24-14-10-8-13(19)9-11-14;;/h8-11,17H,3-7,12H2,1-2H3,(H,20,23);;/q;+1;-1
InChIKeyGTQPXENMAFDOQA-UHFFFAOYSA-N
XLogP0.95
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.84
LogP ≤ 50.95
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

(4-chlorophenyl) 4-[[(1S)-1-butanoyloxybutoxy]carbonylamino]butanoate
CID 66755194
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-[[acetyloxy(cyclohexyl)methoxy]carbonylamino]butanoate;hydride
CID 173024041
(4-chlorophenyl) pentanoate
CID 532709
(4-propoxyphenyl) 4-[(4-chlorobenzoyl)amino]butanoate
CID 26197497
5-O-(4-chlorophenyl) 1-O-ethyl pentanedioate
CID 91718068
6-O-(4-chlorophenyl) 1-O-pentyl hexanedioate
CID 91713543
[(1R)-1-(4-chlorophenyl)ethyl] butanoate
CID 100924469
7-O-(4-chlorophenyl) 1-O-heptyl heptanedioate
CID 91712617
10-O-(4-chlorophenyl) 1-O-pentyl decanedioate
CID 91729238
(4-propylphenyl) 4-(4-chlorophenoxy)butanoate
CID 19184295

Frequently Asked Questions

What is the IUPAC name of sodium;(4-chlorophenyl) 4-(1-butanoyloxypropoxycarbonylamino)butanoate;hydride?
The IUPAC name of sodium;(4-chlorophenyl) 4-(1-butanoyloxypropoxycarbonylamino)butanoate;hydride (CID 173014826) is sodium;(4-chlorophenyl) 4-(1-butanoyloxypropoxycarbonylamino)butanoate;hydride.
What is the SMILES notation for sodium;(4-chlorophenyl) 4-(1-butanoyloxypropoxycarbonylamino)butanoate;hydride?
The canonical SMILES for sodium;(4-chlorophenyl) 4-(1-butanoyloxypropoxycarbonylamino)butanoate;hydride is CCCC(=O)OC(CC)OC(=O)NCCCC(=O)Oc1ccc(Cl)cc1.[H-].[Na+].
What is the InChIKey of sodium;(4-chlorophenyl) 4-(1-butanoyloxypropoxycarbonylamino)butanoate;hydride?
The InChIKey is GTQPXENMAFDOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO6.Na.H/c1-3-6-15(21)25-17(4-2)26-18(23)20-12-5-7-16(22)24-14-10-8-13(19)9-11-14;;/h8-11,17H,3-7,12H2,1-2H3,(H,20,23);;/q;+1;-1.
What are the key properties of sodium;(4-chlorophenyl) 4-(1-butanoyloxypropoxycarbonylamino)butanoate;hydride?
sodium;(4-chlorophenyl) 4-(1-butanoyloxypropoxycarbonylamino)butanoate;hydride has a molecular weight of 409.84 g/mol, XLogP of 0.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(4-chlorophenyl) 4-(1-butanoyloxypropoxycarbonylamino)butanoate;hydride is sourced from PubChem (CID 173014826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).