4,6-di(propan-2-yloxy)-1-benzofuran-2-carboxylic acid

C15H18O5 — CID 172769354

IUPAC4,6-di(propan-2-yloxy)-1-benzofuran-2-carboxylic acid
SMILESCC(C)Oc1cc(OC(C)C)c2cc(C(=O)O)oc2c1
InChIInChI=1S/C15H18O5/c1-8(2)18-10-5-12(19-9(3)4)11-7-14(15(16)17)20-13(11)6-10/h5-9H,1-4H3,(H,16,17)
InChIKeyMSZBBRZBGLUXDH-UHFFFAOYSA-N
MW278.30 g/mol
LogP3.71
Rot. Bonds5

About 4,6-di(propan-2-yloxy)-1-benzofuran-2-carboxylic acid

4,6-di(propan-2-yloxy)-1-benzofuran-2-carboxylic acid (PubChem CID 172769354) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is 4,6-di(propan-2-yloxy)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4,6-di(propan-2-yloxy)-1-benzofuran-2-carboxylic acid
PubChem CID172769354
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name4,6-di(propan-2-yloxy)-1-benzofuran-2-carboxylic acid
SMILESCC(C)Oc1cc(OC(C)C)c2cc(C(=O)O)oc2c1
InChIInChI=1S/C15H18O5/c1-8(2)18-10-5-12(19-9(3)4)11-7-14(15(16)17)20-13(11)6-10/h5-9H,1-4H3,(H,16,17)
InChIKeyMSZBBRZBGLUXDH-UHFFFAOYSA-N
XLogP3.71
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-propan-2-yloxy-1-benzofuran-2-carboxylic acid
CID 68711544
methyl 4-ethoxy-6-propan-2-yloxy-1-benzofuran-2-carboxylate
CID 156634274
3-(4-isocyanobenzoyl)-5,7-di(propan-2-yloxy)chromen-2-one
CID 140842264
6-cyclopropyl-4-(difluoromethoxy)-1-benzofuran-2-carboxylic acid
CID 167006942
2-(dimethylamino)ethyl 4-morpholin-4-yl-6-propan-2-yloxy-1-benzofuran-2-carboxylate
CID 156634195
5-methyl-3-propan-2-yloxyfuran-2-carboxylic acid
CID 21243563
7-(carboxymethoxy)-4-oxochromene-2-carboxylic acid
CID 154157927
2,4,6-tri(propan-2-yloxy)benzenethiol
CID 159688108
2,5-di(propan-2-yloxy)aniline
CID 18997718
4-hydroxy-3-(1-phenylpropyl)-7-propan-2-yloxychromen-2-one
CID 54728306
4,6-dichloro-1-benzofuran-2-carboxylic acid
CID 139957511
5-[(4-propan-2-yloxyanilino)methyl]furan-2-carboxylic acid
CID 63316777

Frequently Asked Questions

What is the IUPAC name of 4,6-di(propan-2-yloxy)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4,6-di(propan-2-yloxy)-1-benzofuran-2-carboxylic acid (CID 172769354) is 4,6-di(propan-2-yloxy)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4,6-di(propan-2-yloxy)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4,6-di(propan-2-yloxy)-1-benzofuran-2-carboxylic acid is CC(C)Oc1cc(OC(C)C)c2cc(C(=O)O)oc2c1.
What is the InChIKey of 4,6-di(propan-2-yloxy)-1-benzofuran-2-carboxylic acid?
The InChIKey is MSZBBRZBGLUXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-8(2)18-10-5-12(19-9(3)4)11-7-14(15(16)17)20-13(11)6-10/h5-9H,1-4H3,(H,16,17).
What are the key properties of 4,6-di(propan-2-yloxy)-1-benzofuran-2-carboxylic acid?
4,6-di(propan-2-yloxy)-1-benzofuran-2-carboxylic acid has a molecular weight of 278.30 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-di(propan-2-yloxy)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 172769354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).