1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylic acid

C11H12O5 — CID 59824659

IUPAC1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylic acid
SMILESCOC1OC(OC)c2cc(C(=O)O)ccc21
InChIInChI=1S/C11H12O5/c1-14-10-7-4-3-6(9(12)13)5-8(7)11(15-2)16-10/h3-5,10-11H,1-2H3,(H,12,13)
InChIKeyBLHKHNFFQYQOCM-UHFFFAOYSA-N
MW224.21 g/mol
LogP1.71
Rot. Bonds3

About 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylic acid

1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylic acid (PubChem CID 59824659) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylic acid
PubChem CID59824659
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylic acid
SMILESCOC1OC(OC)c2cc(C(=O)O)ccc21
InChIInChI=1S/C11H12O5/c1-14-10-7-4-3-6(9(12)13)5-8(7)11(15-2)16-10/h3-5,10-11H,1-2H3,(H,12,13)
InChIKeyBLHKHNFFQYQOCM-UHFFFAOYSA-N
XLogP1.71
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,3S)-1,3-dimethoxy-1,3-dihydrobenzo[f][2]benzofuran-6-carboxylic acid
CID 129363933
heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17(22),18,20,23,25,27-dodecaene-5,13,19-tricarboxylic acid
CID 132821383
(1R,2S,9R,10S)-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaene-5,14-dicarboxylic acid
CID 11597449
(1S,8S)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid
CID 102582744
(1R,8R)-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaene-4,11-dicarboxylic acid
CID 101172499
methoxymethane;3-sulfanylbenzoic acid
CID 21139471
2-hydroxy-2,3-dihydro-1-benzofuran-6-carboxylic acid
CID 69302175
(3R)-3-hydroxy-2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 124707891
(1S,8S)-tricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-4-carboxylic acid
CID 124564050
2-methyl-1,3-benzodioxole-5-carboxylic acid
CID 15546141
2,3-dimethoxy-2-methyl-3H-1,4-benzodioxine-6-carboxylic acid
CID 22601526
3-cyclohexyl-4-methoxybenzoic acid
CID 21199438

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylic acid?
The IUPAC name of 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylic acid (CID 59824659) is 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylic acid.
What is the SMILES notation for 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylic acid?
The canonical SMILES for 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylic acid is COC1OC(OC)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylic acid?
The InChIKey is BLHKHNFFQYQOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5/c1-14-10-7-4-3-6(9(12)13)5-8(7)11(15-2)16-10/h3-5,10-11H,1-2H3,(H,12,13).
What are the key properties of 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylic acid?
1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylic acid has a molecular weight of 224.21 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-1,3-dihydro-2-benzofuran-5-carboxylic acid is sourced from PubChem (CID 59824659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).