sodium 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one

C17H14NaO5+ — CID 54718456

IUPACsodium 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one
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
InChIKeySVFRZMWUJFQZQP-UHFFFAOYSA-N
MW321.28 g/mol
LogP0.21
Rot. Bonds4

About sodium 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one

sodium 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one (PubChem CID 54718456) has the molecular formula C17H14NaO5+ and a molecular weight of 321.28 g/mol. Its IUPAC name is sodium 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one.

Molecular Properties

Compound Namesodium 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one
PubChem CID54718456
Molecular FormulaC17H14NaO5+
Molecular Weight321.28 g/mol
Exact Mass321.07
IUPAC Namesodium 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one
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
InChIKeySVFRZMWUJFQZQP-UHFFFAOYSA-N
XLogP0.21
TPSA80.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.28
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one?
The IUPAC name of sodium 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one (CID 54718456) is sodium 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one.
What is the SMILES notation for sodium 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one?
The canonical SMILES for sodium 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one is CC(=O)CC(c1ccco1)c1c(O)c2ccccc2oc1=O.[Na+].
What is the InChIKey of sodium 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one?
The InChIKey is SVFRZMWUJFQZQP-UHFFFAOYSA-N. 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.
What are the key properties of sodium 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one?
sodium 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one has a molecular weight of 321.28 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 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]-4-hydroxychromen-2-one is sourced from PubChem (CID 54718456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).