5-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzofuran-2-carboxylic acid

C14H14O5 — CID 13364056

IUPAC5-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzofuran-2-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C14H14O5/c1-14(2,3)19-13(17)8-4-5-10-9(6-8)7-11(18-10)12(15)16/h4-7H,1-3H3,(H,15,16)
InChIKeyJAPFWWPQWXBJPW-UHFFFAOYSA-N
MW262.26 g/mol
LogP3.09
Rot. Bonds2

About 5-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzofuran-2-carboxylic acid

5-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzofuran-2-carboxylic acid (PubChem CID 13364056) has the molecular formula C14H14O5 and a molecular weight of 262.26 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzofuran-2-carboxylic acid
PubChem CID13364056
Molecular FormulaC14H14O5
Molecular Weight262.26 g/mol
Exact Mass262.08
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzofuran-2-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc2oc(C(=O)O)cc2c1
InChIInChI=1S/C14H14O5/c1-14(2,3)19-13(17)8-4-5-10-9(6-8)7-11(18-10)12(15)16/h4-7H,1-3H3,(H,15,16)
InChIKeyJAPFWWPQWXBJPW-UHFFFAOYSA-N
XLogP3.09
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(2-methylpropan-2-yl)oxycarbonyl]naphthalene-2-carboxylic acid
CID 23021695
tert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate
CID 22102062
tert-butyl 1-benzofuran-2-carboxylate
CID 63896278
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]-1-benzofuran-2-carboxylic acid
CID 170491246
5-butoxy-1-benzofuran-2-carboxylic acid
CID 67998736
5-[(dimethylamino)methoxy]-1-benzofuran-2-carboxylic acid
CID 142789197
methyl 2-(4-methoxybenzoyl)-1-benzofuran-5-carboxylate
CID 170871861
SODIUM, 5-BROMO-BENZOFURAN-2-CARBOXYLATE
CID 126957561
tert-butyl 4-(2-carbamoyl-1-benzofuran-5-yl)piperazine-1-carboxylate
CID 11244883
tert-butyl N-[2-[(5-amino-1-benzofuran-2-carbonyl)amino]ethyl]carbamate
CID 104932643
tert-butyl 6-oxa-7-azapentacyclo[11.8.0.03,11.05,9.015,20]henicosa-1,3,5(9),7,10,12,14,16,18,20-decaene-17-carboxylate
CID 141443468

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzofuran-2-carboxylic acid (CID 13364056) is 5-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzofuran-2-carboxylic acid is CC(C)(C)OC(=O)c1ccc2oc(C(=O)O)cc2c1.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is JAPFWWPQWXBJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O5/c1-14(2,3)19-13(17)8-4-5-10-9(6-8)7-11(18-10)12(15)16/h4-7H,1-3H3,(H,15,16).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzofuran-2-carboxylic acid?
5-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 13364056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).