sodium 4-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)-4-oxobutanoate

C13H13NaO5 — CID 23691736

IUPACsodium 4-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)-4-oxobutanoate
SMILESCOc1ccc(C(=O)CCC(=O)[O-])c2c1OCC2.[Na+]
InChIInChI=1S/C13H14O5.Na/c1-17-11-4-2-8(9-6-7-18-13(9)11)10(14)3-5-12(15)16;/h2,4H,3,5-7H2,1H3,(H,15,16);/q;+1/p-1
InChIKeyGJAWMEHKGMTBRV-UHFFFAOYSA-M
MW272.23 g/mol
LogP-2.65
Rot. Bonds5

About sodium 4-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)-4-oxobutanoate

sodium 4-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)-4-oxobutanoate (PubChem CID 23691736) has the molecular formula C13H13NaO5 and a molecular weight of 272.23 g/mol. Its IUPAC name is sodium 4-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)-4-oxobutanoate
PubChem CID23691736
Molecular FormulaC13H13NaO5
Molecular Weight272.23 g/mol
Exact Mass272.07
IUPAC Namesodium 4-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)-4-oxobutanoate
SMILESCOc1ccc(C(=O)CCC(=O)[O-])c2c1OCC2.[Na+]
InChIInChI=1S/C13H14O5.Na/c1-17-11-4-2-8(9-6-7-18-13(9)11)10(14)3-5-12(15)16;/h2,4H,3,5-7H2,1H3,(H,15,16);/q;+1/p-1
InChIKeyGJAWMEHKGMTBRV-UHFFFAOYSA-M
XLogP-2.65
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 5-2.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)methanamine
CID 84767883
1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)propan-1-one
CID 155429603
(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)methanesulfonyl chloride
CID 84807123
2-amino-2-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)ethanol
CID 84780583
3-amino-1-(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)propan-1-one
CID 117338427
1-(5,8-dimethoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 122413489
3-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)propanenitrile
CID 84777196
5-methoxy-2,3-dihydro-1-benzofuran-4-ol
CID 105432938
4-methoxy-2,3-dihydro-1-benzofuran-7-amine
CID 82373059
2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)-1-(15-methoxy-2,6,10-trioxabicyclo[9.4.0]pentadeca-1(15),11,13-trien-12-yl)ethanone
CID 149447168
methyl 5-methoxy-2,3-dihydro-1-benzofuran-4-carboxylate
CID 10081776
4-(4-chloro-7-methoxy-2,3-dihydro-1-benzofuran-5-yl)butanoic acid
CID 117429741

Frequently Asked Questions

What is the IUPAC name of sodium 4-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)-4-oxobutanoate?
The IUPAC name of sodium 4-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)-4-oxobutanoate (CID 23691736) is sodium 4-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)-4-oxobutanoate.
What is the SMILES notation for sodium 4-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)-4-oxobutanoate?
The canonical SMILES for sodium 4-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)-4-oxobutanoate is COc1ccc(C(=O)CCC(=O)[O-])c2c1OCC2.[Na+].
What is the InChIKey of sodium 4-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)-4-oxobutanoate?
The InChIKey is GJAWMEHKGMTBRV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H14O5.Na/c1-17-11-4-2-8(9-6-7-18-13(9)11)10(14)3-5-12(15)16;/h2,4H,3,5-7H2,1H3,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 4-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)-4-oxobutanoate?
sodium 4-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)-4-oxobutanoate has a molecular weight of 272.23 g/mol, XLogP of -2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)-4-oxobutanoate is sourced from PubChem (CID 23691736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).