(3-oxo-1-benzofuran-6-yl) 3,4-dimethoxybenzoate

C17H14O6 — CID 732048

IUPAC(3-oxo-1-benzofuran-6-yl) 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(c2)OCC3=O)cc1OC
InChIInChI=1S/C17H14O6/c1-20-14-6-3-10(7-16(14)21-2)17(19)23-11-4-5-12-13(18)9-22-15(12)8-11/h3-8H,9H2,1-2H3
InChIKeyMAWVYSFHOWBPKU-UHFFFAOYSA-N
MW314.29 g/mol
LogP2.50
Rot. Bonds4

About (3-oxo-1-benzofuran-6-yl) 3,4-dimethoxybenzoate

(3-oxo-1-benzofuran-6-yl) 3,4-dimethoxybenzoate (PubChem CID 732048) has the molecular formula C17H14O6 and a molecular weight of 314.29 g/mol. Its IUPAC name is (3-oxo-1-benzofuran-6-yl) 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name(3-oxo-1-benzofuran-6-yl) 3,4-dimethoxybenzoate
PubChem CID732048
Molecular FormulaC17H14O6
Molecular Weight314.29 g/mol
Exact Mass314.08
IUPAC Name(3-oxo-1-benzofuran-6-yl) 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3c(c2)OCC3=O)cc1OC
InChIInChI=1S/C17H14O6/c1-20-14-6-3-10(7-16(14)21-2)17(19)23-11-4-5-12-13(18)9-22-15(12)8-11/h3-8H,9H2,1-2H3
InChIKeyMAWVYSFHOWBPKU-UHFFFAOYSA-N
XLogP2.50
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 4252855
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
[3-chloro-4-(3,4-dimethoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 994063
[7-(3,4-dimethoxybenzoyl)oxy-9-methyl-9H-fluoren-2-yl] 3-hydroxy-4-methoxybenzoate
CID 122419874
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 3720371
2,3-dihydro-1,4-benzodioxin-6-yl 3-methoxy-4-methylbenzoate
CID 78829912
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 18836006
(2-oxo-3,4-dihydro-1H-quinolin-6-yl) 3,4-dimethoxybenzoate
CID 51329778
[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4311561
dibenzofuran-2-yl 3,4-dimethoxybenzoate
CID 4003499
(2,2-dimethylchromen-6-yl) 3,4-dimethoxybenzoate
CID 89257218

Frequently Asked Questions

What is the IUPAC name of (3-oxo-1-benzofuran-6-yl) 3,4-dimethoxybenzoate?
The IUPAC name of (3-oxo-1-benzofuran-6-yl) 3,4-dimethoxybenzoate (CID 732048) is (3-oxo-1-benzofuran-6-yl) 3,4-dimethoxybenzoate.
What is the SMILES notation for (3-oxo-1-benzofuran-6-yl) 3,4-dimethoxybenzoate?
The canonical SMILES for (3-oxo-1-benzofuran-6-yl) 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2ccc3c(c2)OCC3=O)cc1OC.
What is the InChIKey of (3-oxo-1-benzofuran-6-yl) 3,4-dimethoxybenzoate?
The InChIKey is MAWVYSFHOWBPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O6/c1-20-14-6-3-10(7-16(14)21-2)17(19)23-11-4-5-12-13(18)9-22-15(12)8-11/h3-8H,9H2,1-2H3.
What are the key properties of (3-oxo-1-benzofuran-6-yl) 3,4-dimethoxybenzoate?
(3-oxo-1-benzofuran-6-yl) 3,4-dimethoxybenzoate has a molecular weight of 314.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1-benzofuran-6-yl) 3,4-dimethoxybenzoate is sourced from PubChem (CID 732048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).