sodium;1-[[4-(4-chlorophenoxy)-4-oxobutyl]carbamoyloxy]butyl cyclopentanecarboxylate;hydride

C21H29ClNNaO6 — CID 173014754

IUPACsodium;1-[[4-(4-chlorophenoxy)-4-oxobutyl]carbamoyloxy]butyl cyclopentanecarboxylate;hydride
SMILESCCCC(OC(=O)NCCCC(=O)Oc1ccc(Cl)cc1)OC(=O)C1CCCC1.[H-].[Na+]
InChIInChI=1S/C21H28ClNO6.Na.H/c1-2-6-19(28-20(25)15-7-3-4-8-15)29-21(26)23-14-5-9-18(24)27-17-12-10-16(22)11-13-17;;/h10-13,15,19H,2-9,14H2,1H3,(H,23,26);;/q;+1;-1
InChIKeyJWQLFININVUIPL-UHFFFAOYSA-N
MW449.91 g/mol
LogP1.73
Rot. Bonds10

About sodium;1-[[4-(4-chlorophenoxy)-4-oxobutyl]carbamoyloxy]butyl cyclopentanecarboxylate;hydride

sodium;1-[[4-(4-chlorophenoxy)-4-oxobutyl]carbamoyloxy]butyl cyclopentanecarboxylate;hydride (PubChem CID 173014754) has the molecular formula C21H29ClNNaO6 and a molecular weight of 449.91 g/mol. Its IUPAC name is sodium;1-[[4-(4-chlorophenoxy)-4-oxobutyl]carbamoyloxy]butyl cyclopentanecarboxylate;hydride.

Molecular Properties

Compound Namesodium;1-[[4-(4-chlorophenoxy)-4-oxobutyl]carbamoyloxy]butyl cyclopentanecarboxylate;hydride
PubChem CID173014754
Molecular FormulaC21H29ClNNaO6
Molecular Weight449.91 g/mol
Exact Mass449.16
IUPAC Namesodium;1-[[4-(4-chlorophenoxy)-4-oxobutyl]carbamoyloxy]butyl cyclopentanecarboxylate;hydride
SMILESCCCC(OC(=O)NCCCC(=O)Oc1ccc(Cl)cc1)OC(=O)C1CCCC1.[H-].[Na+]
InChIInChI=1S/C21H28ClNO6.Na.H/c1-2-6-19(28-20(25)15-7-3-4-8-15)29-21(26)23-14-5-9-18(24)27-17-12-10-16(22)11-13-17;;/h10-13,15,19H,2-9,14H2,1H3,(H,23,26);;/q;+1;-1
InChIKeyJWQLFININVUIPL-UHFFFAOYSA-N
XLogP1.73
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 51.73
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'}

Analyze sodium;1-[[4-(4-chlorophenoxy)-4-oxobutyl]carbamoyloxy]butyl cyclopentanecarboxylate;hydride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium;1-[[4-(4-chlorophenoxy)-4-oxobutyl]carbamoyloxy]butyl cyclopentanecarboxylate;hydride?
The IUPAC name of sodium;1-[[4-(4-chlorophenoxy)-4-oxobutyl]carbamoyloxy]butyl cyclopentanecarboxylate;hydride (CID 173014754) is sodium;1-[[4-(4-chlorophenoxy)-4-oxobutyl]carbamoyloxy]butyl cyclopentanecarboxylate;hydride.
What is the SMILES notation for sodium;1-[[4-(4-chlorophenoxy)-4-oxobutyl]carbamoyloxy]butyl cyclopentanecarboxylate;hydride?
The canonical SMILES for sodium;1-[[4-(4-chlorophenoxy)-4-oxobutyl]carbamoyloxy]butyl cyclopentanecarboxylate;hydride is CCCC(OC(=O)NCCCC(=O)Oc1ccc(Cl)cc1)OC(=O)C1CCCC1.[H-].[Na+].
What is the InChIKey of sodium;1-[[4-(4-chlorophenoxy)-4-oxobutyl]carbamoyloxy]butyl cyclopentanecarboxylate;hydride?
The InChIKey is JWQLFININVUIPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO6.Na.H/c1-2-6-19(28-20(25)15-7-3-4-8-15)29-21(26)23-14-5-9-18(24)27-17-12-10-16(22)11-13-17;;/h10-13,15,19H,2-9,14H2,1H3,(H,23,26);;/q;+1;-1.
What are the key properties of sodium;1-[[4-(4-chlorophenoxy)-4-oxobutyl]carbamoyloxy]butyl cyclopentanecarboxylate;hydride?
sodium;1-[[4-(4-chlorophenoxy)-4-oxobutyl]carbamoyloxy]butyl cyclopentanecarboxylate;hydride has a molecular weight of 449.91 g/mol, XLogP of 1.73, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-[[4-(4-chlorophenoxy)-4-oxobutyl]carbamoyloxy]butyl cyclopentanecarboxylate;hydride is sourced from PubChem (CID 173014754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).