dimethoxyphosphorylmethyl 6-methoxy-1-benzofuran-2-carboxylate

C13H15O7P — CID 71578016

IUPACdimethoxyphosphorylmethyl 6-methoxy-1-benzofuran-2-carboxylate
SMILESCOc1ccc2cc(C(=O)OCP(=O)(OC)OC)oc2c1
InChIInChI=1S/C13H15O7P/c1-16-10-5-4-9-6-12(20-11(9)7-10)13(14)19-8-21(15,17-2)18-3/h4-7H,8H2,1-3H3
InChIKeyJGDUSTRLMZSOOB-UHFFFAOYSA-N
MW314.23 g/mol
LogP3.04
Rot. Bonds6

About dimethoxyphosphorylmethyl 6-methoxy-1-benzofuran-2-carboxylate

dimethoxyphosphorylmethyl 6-methoxy-1-benzofuran-2-carboxylate (PubChem CID 71578016) has the molecular formula C13H15O7P and a molecular weight of 314.23 g/mol. Its IUPAC name is dimethoxyphosphorylmethyl 6-methoxy-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namedimethoxyphosphorylmethyl 6-methoxy-1-benzofuran-2-carboxylate
PubChem CID71578016
Molecular FormulaC13H15O7P
Molecular Weight314.23 g/mol
Exact Mass314.06
IUPAC Namedimethoxyphosphorylmethyl 6-methoxy-1-benzofuran-2-carboxylate
SMILESCOc1ccc2cc(C(=O)OCP(=O)(OC)OC)oc2c1
InChIInChI=1S/C13H15O7P/c1-16-10-5-4-9-6-12(20-11(9)7-10)13(14)19-8-21(15,17-2)18-3/h4-7H,8H2,1-3H3
InChIKeyJGDUSTRLMZSOOB-UHFFFAOYSA-N
XLogP3.04
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6-methoxy-1-benzofuran-2-carbonyl)oxymethylphosphonic acid
CID 150972159
(6-methoxycarbonyl-1-benzofuran-2-carbonyl)oxymethylphosphonic acid
CID 71577616
3-piperidin-4-ylpropyl 6-methoxy-1-benzofuran-2-carboxylate
CID 171781666
methyl 6-butoxy-1-benzofuran-2-carboxylate
CID 70308418
(4-methoxyphenyl) 1-benzofuran-2-carboxylate
CID 659898
(6-methoxy-1-benzofuran-2-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 46226723
methyl 6-(oxiran-2-ylmethoxy)-1-benzofuran-2-carboxylate
CID 146098589
prop-2-ynyl 7-methoxy-2-oxochromene-3-carboxylate
CID 170900330
(3-ethylazulen-1-yl)-(6-methoxy-1-benzofuran-2-yl)methanone
CID 11012943
2-hydroxyethyl 7-methoxy-2-oxochromene-3-carboxylate
CID 11651849
N-(6-methoxy-1-benzofuran-2-yl)acetamide
CID 173334663
methyl 6-(aminomethyl)-1-benzofuran-2-carboxylate
CID 84778259

Frequently Asked Questions

What is the IUPAC name of dimethoxyphosphorylmethyl 6-methoxy-1-benzofuran-2-carboxylate?
The IUPAC name of dimethoxyphosphorylmethyl 6-methoxy-1-benzofuran-2-carboxylate (CID 71578016) is dimethoxyphosphorylmethyl 6-methoxy-1-benzofuran-2-carboxylate.
What is the SMILES notation for dimethoxyphosphorylmethyl 6-methoxy-1-benzofuran-2-carboxylate?
The canonical SMILES for dimethoxyphosphorylmethyl 6-methoxy-1-benzofuran-2-carboxylate is COc1ccc2cc(C(=O)OCP(=O)(OC)OC)oc2c1.
What is the InChIKey of dimethoxyphosphorylmethyl 6-methoxy-1-benzofuran-2-carboxylate?
The InChIKey is JGDUSTRLMZSOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15O7P/c1-16-10-5-4-9-6-12(20-11(9)7-10)13(14)19-8-21(15,17-2)18-3/h4-7H,8H2,1-3H3.
What are the key properties of dimethoxyphosphorylmethyl 6-methoxy-1-benzofuran-2-carboxylate?
dimethoxyphosphorylmethyl 6-methoxy-1-benzofuran-2-carboxylate has a molecular weight of 314.23 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethoxyphosphorylmethyl 6-methoxy-1-benzofuran-2-carboxylate is sourced from PubChem (CID 71578016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).