7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

C14H12O5 — CID 69167127

IUPAC7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCc1ccc(-c2cc3c(c(C(=O)O)c2)OCCO3)o1
InChIInChI=1S/C14H12O5/c1-8-2-3-11(19-8)9-6-10(14(15)16)13-12(7-9)17-4-5-18-13/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyWAUJDTDWMVKMGF-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.72
Rot. Bonds2

About 7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid

7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (PubChem CID 69167127) has the molecular formula C14H12O5 and a molecular weight of 260.25 g/mol. Its IUPAC name is 7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.

Molecular Properties

Compound Name7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
PubChem CID69167127
Molecular FormulaC14H12O5
Molecular Weight260.25 g/mol
Exact Mass260.07
IUPAC Name7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
SMILESCc1ccc(-c2cc3c(c(C(=O)O)c2)OCCO3)o1
InChIInChI=1S/C14H12O5/c1-8-2-3-11(19-8)9-6-10(14(15)16)13-12(7-9)17-4-5-18-13/h2-3,6-7H,4-5H2,1H3,(H,15,16)
InChIKeyWAUJDTDWMVKMGF-UHFFFAOYSA-N
XLogP2.72
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(4-phenylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69168067
7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69166929
7-[4-(methylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69167434
7-(3-methylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69168955
7-[4-(tert-butylcarbamoyl)-3-chlorophenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69167864
7-quinolin-6-yl-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 69167722
2-(5,6-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-oxoacetic acid
CID 117344307
5-(4-methylphenyl)-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 69166433
5-(1-benzofuran-2-yl)-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 69167751
7-[(4-bromo-3-methylbenzoyl)amino]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
CID 54159306
8-ethylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine-6-carboxylic acid
CID 20544713
5-(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,2-oxazole-3-carboxylic acid
CID 117416543

Frequently Asked Questions

What is the IUPAC name of 7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The IUPAC name of 7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid (CID 69167127) is 7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid.
What is the SMILES notation for 7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The canonical SMILES for 7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is Cc1ccc(-c2cc3c(c(C(=O)O)c2)OCCO3)o1.
What is the InChIKey of 7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
The InChIKey is WAUJDTDWMVKMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O5/c1-8-2-3-11(19-8)9-6-10(14(15)16)13-12(7-9)17-4-5-18-13/h2-3,6-7H,4-5H2,1H3,(H,15,16).
What are the key properties of 7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid?
7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid has a molecular weight of 260.25 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-methylfuran-2-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid is sourced from PubChem (CID 69167127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).