sodium 3-[1-(furan-2-yl)-3-oxobutyl]-2-oxochromen-4-olate

C17H13NaO5 — CID 23707507

IUPACsodium 3-[1-(furan-2-yl)-3-oxobutyl]-2-oxochromen-4-olate
SMILESCC(=O)CC(c1ccco1)c1c([O-])c2ccccc2oc1=O.[Na+]
InChIInChI=1S/C17H14O5.Na/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20;/h2-8,12,19H,9H2,1H3;/q;+1/p-1
InChIKeySVFRZMWUJFQZQP-UHFFFAOYSA-M
MW320.28 g/mol
LogP-0.43
Rot. Bonds4

About sodium 3-[1-(furan-2-yl)-3-oxobutyl]-2-oxochromen-4-olate

sodium 3-[1-(furan-2-yl)-3-oxobutyl]-2-oxochromen-4-olate (PubChem CID 23707507) has the molecular formula C17H13NaO5 and a molecular weight of 320.28 g/mol. Its IUPAC name is sodium 3-[1-(furan-2-yl)-3-oxobutyl]-2-oxochromen-4-olate.

Molecular Properties

Compound Namesodium 3-[1-(furan-2-yl)-3-oxobutyl]-2-oxochromen-4-olate
PubChem CID23707507
Molecular FormulaC17H13NaO5
Molecular Weight320.28 g/mol
Exact Mass320.07
IUPAC Namesodium 3-[1-(furan-2-yl)-3-oxobutyl]-2-oxochromen-4-olate
SMILESCC(=O)CC(c1ccco1)c1c([O-])c2ccccc2oc1=O.[Na+]
InChIInChI=1S/C17H14O5.Na/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20;/h2-8,12,19H,9H2,1H3;/q;+1/p-1
InChIKeySVFRZMWUJFQZQP-UHFFFAOYSA-M
XLogP-0.43
TPSA83.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.28
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze sodium 3-[1-(furan-2-yl)-3-oxobutyl]-2-oxochromen-4-olate 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 3-[1-(furan-2-yl)-3-oxobutyl]-2-oxochromen-4-olate?
The IUPAC name of sodium 3-[1-(furan-2-yl)-3-oxobutyl]-2-oxochromen-4-olate (CID 23707507) is sodium 3-[1-(furan-2-yl)-3-oxobutyl]-2-oxochromen-4-olate.
What is the SMILES notation for sodium 3-[1-(furan-2-yl)-3-oxobutyl]-2-oxochromen-4-olate?
The canonical SMILES for sodium 3-[1-(furan-2-yl)-3-oxobutyl]-2-oxochromen-4-olate is CC(=O)CC(c1ccco1)c1c([O-])c2ccccc2oc1=O.[Na+].
What is the InChIKey of sodium 3-[1-(furan-2-yl)-3-oxobutyl]-2-oxochromen-4-olate?
The InChIKey is SVFRZMWUJFQZQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14O5.Na/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20;/h2-8,12,19H,9H2,1H3;/q;+1/p-1.
What are the key properties of sodium 3-[1-(furan-2-yl)-3-oxobutyl]-2-oxochromen-4-olate?
sodium 3-[1-(furan-2-yl)-3-oxobutyl]-2-oxochromen-4-olate has a molecular weight of 320.28 g/mol, XLogP of -0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[1-(furan-2-yl)-3-oxobutyl]-2-oxochromen-4-olate is sourced from PubChem (CID 23707507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).