6-O-tert-butyl 2-O-methyl 3-(2-oxopropoxy)-1-benzofuran-2,6-dicarboxylate

C18H20O7 — CID 169127354

IUPAC6-O-tert-butyl 2-O-methyl 3-(2-oxopropoxy)-1-benzofuran-2,6-dicarboxylate
SMILESCOC(=O)c1oc2cc(C(=O)OC(C)(C)C)ccc2c1OCC(C)=O
InChIInChI=1S/C18H20O7/c1-10(19)9-23-14-12-7-6-11(16(20)25-18(2,3)4)8-13(12)24-15(14)17(21)22-5/h6-8H,9H2,1-5H3
InChIKeyVQNNAPQTFMWVHD-UHFFFAOYSA-N
MW348.35 g/mol
LogP3.14
Rot. Bonds5

About 6-O-tert-butyl 2-O-methyl 3-(2-oxopropoxy)-1-benzofuran-2,6-dicarboxylate

6-O-tert-butyl 2-O-methyl 3-(2-oxopropoxy)-1-benzofuran-2,6-dicarboxylate (PubChem CID 169127354) has the molecular formula C18H20O7 and a molecular weight of 348.35 g/mol. Its IUPAC name is 6-O-tert-butyl 2-O-methyl 3-(2-oxopropoxy)-1-benzofuran-2,6-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 2-O-methyl 3-(2-oxopropoxy)-1-benzofuran-2,6-dicarboxylate
PubChem CID169127354
Molecular FormulaC18H20O7
Molecular Weight348.35 g/mol
Exact Mass348.12
IUPAC Name6-O-tert-butyl 2-O-methyl 3-(2-oxopropoxy)-1-benzofuran-2,6-dicarboxylate
SMILESCOC(=O)c1oc2cc(C(=O)OC(C)(C)C)ccc2c1OCC(C)=O
InChIInChI=1S/C18H20O7/c1-10(19)9-23-14-12-7-6-11(16(20)25-18(2,3)4)8-13(12)24-15(14)17(21)22-5/h6-8H,9H2,1-5H3
InChIKeyVQNNAPQTFMWVHD-UHFFFAOYSA-N
XLogP3.14
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-O-tert-butyl 2-O-methyl 3-(2-oxopropoxy)-1-benzofuran-2,6-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[3-(2-hydroxyethoxy)-4-[[3-(2-hydroxyethoxy)-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]amino]-3-(2-oxopropoxy)benzoate
CID 71201805
6-O-tert-butyl 2-O-methyl 3-(2-ethoxy-2-oxoethoxy)thieno[3,2-b][1]benzothiole-2,6-dicarboxylate
CID 68546606
methyl 1-methyl-[1]benzofuro[2,3-c]pyridine-7-carboxylate
CID 121367808
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
2-O-tert-butyl 7-O-methyl 9H-fluorene-2,7-dicarboxylate
CID 174490789
tert-butyl 4-(2-bromoethyl)-3-methoxybenzoate
CID 70352106
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
methyl 3,6-dimethyl-1-benzofuran-2-carboxylate
CID 2144725
methyl 6-methoxy-3-propan-2-yloxy-1-benzofuran-2-carboxylate
CID 15131055
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(4-acetylphenyl)benzoate
CID 143956110
methyl 3-methoxy-4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]benzoate
CID 138683323

Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 2-O-methyl 3-(2-oxopropoxy)-1-benzofuran-2,6-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 2-O-methyl 3-(2-oxopropoxy)-1-benzofuran-2,6-dicarboxylate (CID 169127354) is 6-O-tert-butyl 2-O-methyl 3-(2-oxopropoxy)-1-benzofuran-2,6-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 2-O-methyl 3-(2-oxopropoxy)-1-benzofuran-2,6-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 2-O-methyl 3-(2-oxopropoxy)-1-benzofuran-2,6-dicarboxylate is COC(=O)c1oc2cc(C(=O)OC(C)(C)C)ccc2c1OCC(C)=O.
What is the InChIKey of 6-O-tert-butyl 2-O-methyl 3-(2-oxopropoxy)-1-benzofuran-2,6-dicarboxylate?
The InChIKey is VQNNAPQTFMWVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O7/c1-10(19)9-23-14-12-7-6-11(16(20)25-18(2,3)4)8-13(12)24-15(14)17(21)22-5/h6-8H,9H2,1-5H3.
What are the key properties of 6-O-tert-butyl 2-O-methyl 3-(2-oxopropoxy)-1-benzofuran-2,6-dicarboxylate?
6-O-tert-butyl 2-O-methyl 3-(2-oxopropoxy)-1-benzofuran-2,6-dicarboxylate has a molecular weight of 348.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 2-O-methyl 3-(2-oxopropoxy)-1-benzofuran-2,6-dicarboxylate is sourced from PubChem (CID 169127354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).