sodium 2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylate

C14H16ClNaO3 — CID 23676477

IUPACsodium 2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylate
SMILESO=C([O-])C1(CCCCCc2ccc(Cl)cc2)CO1.[Na+]
InChIInChI=1S/C14H17ClO3.Na/c15-12-7-5-11(6-8-12)4-2-1-3-9-14(10-18-14)13(16)17;/h5-8H,1-4,9-10H2,(H,16,17);/q;+1/p-1
InChIKeyVMVZSXFXGNJMPW-UHFFFAOYSA-M
MW290.72 g/mol
LogP-1.03
Rot. Bonds7

About sodium 2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylate

sodium 2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylate (PubChem CID 23676477) has the molecular formula C14H16ClNaO3 and a molecular weight of 290.72 g/mol. Its IUPAC name is sodium 2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylate.

Molecular Properties

Compound Namesodium 2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylate
PubChem CID23676477
Molecular FormulaC14H16ClNaO3
Molecular Weight290.72 g/mol
Exact Mass290.07
IUPAC Namesodium 2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylate
SMILESO=C([O-])C1(CCCCCc2ccc(Cl)cc2)CO1.[Na+]
InChIInChI=1S/C14H17ClO3.Na/c15-12-7-5-11(6-8-12)4-2-1-3-9-14(10-18-14)13(16)17;/h5-8H,1-4,9-10H2,(H,16,17);/q;+1/p-1
InChIKeyVMVZSXFXGNJMPW-UHFFFAOYSA-M
XLogP-1.03
TPSA52.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.72
LogP ≤ 5-1.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze sodium 2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylate 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 2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylate?
The IUPAC name of sodium 2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylate (CID 23676477) is sodium 2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylate.
What is the SMILES notation for sodium 2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylate?
The canonical SMILES for sodium 2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylate is O=C([O-])C1(CCCCCc2ccc(Cl)cc2)CO1.[Na+].
What is the InChIKey of sodium 2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylate?
The InChIKey is VMVZSXFXGNJMPW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17ClO3.Na/c15-12-7-5-11(6-8-12)4-2-1-3-9-14(10-18-14)13(16)17;/h5-8H,1-4,9-10H2,(H,16,17);/q;+1/p-1.
What are the key properties of sodium 2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylate?
sodium 2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylate has a molecular weight of 290.72 g/mol, XLogP of -1.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[5-(4-chlorophenyl)pentyl]oxirane-2-carboxylate is sourced from PubChem (CID 23676477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).