(6-methoxycarbonyl-1-benzofuran-2-carbonyl)oxymethylphosphonic acid

C12H11O8P — CID 71577616

IUPAC(6-methoxycarbonyl-1-benzofuran-2-carbonyl)oxymethylphosphonic acid
SMILESCOC(=O)c1ccc2cc(C(=O)OCP(=O)(O)O)oc2c1
InChIInChI=1S/C12H11O8P/c1-18-11(13)8-3-2-7-4-10(20-9(7)5-8)12(14)19-6-21(15,16)17/h2-5H,6H2,1H3,(H2,15,16,17)
InChIKeyPFKLQBUOBBOPSN-UHFFFAOYSA-N
MW314.19 g/mol
LogP1.51
Rot. Bonds4

About (6-methoxycarbonyl-1-benzofuran-2-carbonyl)oxymethylphosphonic acid

(6-methoxycarbonyl-1-benzofuran-2-carbonyl)oxymethylphosphonic acid (PubChem CID 71577616) has the molecular formula C12H11O8P and a molecular weight of 314.19 g/mol. Its IUPAC name is (6-methoxycarbonyl-1-benzofuran-2-carbonyl)oxymethylphosphonic acid.

Molecular Properties

Compound Name(6-methoxycarbonyl-1-benzofuran-2-carbonyl)oxymethylphosphonic acid
PubChem CID71577616
Molecular FormulaC12H11O8P
Molecular Weight314.19 g/mol
Exact Mass314.02
IUPAC Name(6-methoxycarbonyl-1-benzofuran-2-carbonyl)oxymethylphosphonic acid
SMILESCOC(=O)c1ccc2cc(C(=O)OCP(=O)(O)O)oc2c1
InChIInChI=1S/C12H11O8P/c1-18-11(13)8-3-2-7-4-10(20-9(7)5-8)12(14)19-6-21(15,16)17/h2-5H,6H2,1H3,(H2,15,16,17)
InChIKeyPFKLQBUOBBOPSN-UHFFFAOYSA-N
XLogP1.51
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.19
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
methyl 2-[(dimethylamino)methyl]-1-benzofuran-6-carboxylate
CID 58897575
methyl 2-[2-(6-methoxycarbonyl-1-benzofuran-2-yl)ethyl]-1-benzofuran-6-carboxylate
CID 23655159
dimethoxyphosphorylmethyl 6-methoxy-1-benzofuran-2-carboxylate
CID 71578016
methyl 6-(aminomethyl)-1-benzofuran-2-carboxylate
CID 84778259
methyl 6-fluoro-1-benzofuran-2-carboxylate
CID 118988296
ethyl 6-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919452
ethyl 6-pent-2-en-3-yl-1-benzofuran-2-carboxylate
CID 68814100
methyl 6-butoxy-1-benzofuran-2-carboxylate
CID 70308418
6-acetyl-N-methyl-1-benzofuran-2-carboxamide
CID 167002828
methyl 6-(oxiran-2-ylmethoxy)-1-benzofuran-2-carboxylate
CID 146098589
methyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-oxochromene-7-carboxylate
CID 134912242

Frequently Asked Questions

What is the IUPAC name of (6-methoxycarbonyl-1-benzofuran-2-carbonyl)oxymethylphosphonic acid?
The IUPAC name of (6-methoxycarbonyl-1-benzofuran-2-carbonyl)oxymethylphosphonic acid (CID 71577616) is (6-methoxycarbonyl-1-benzofuran-2-carbonyl)oxymethylphosphonic acid.
What is the SMILES notation for (6-methoxycarbonyl-1-benzofuran-2-carbonyl)oxymethylphosphonic acid?
The canonical SMILES for (6-methoxycarbonyl-1-benzofuran-2-carbonyl)oxymethylphosphonic acid is COC(=O)c1ccc2cc(C(=O)OCP(=O)(O)O)oc2c1.
What is the InChIKey of (6-methoxycarbonyl-1-benzofuran-2-carbonyl)oxymethylphosphonic acid?
The InChIKey is PFKLQBUOBBOPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11O8P/c1-18-11(13)8-3-2-7-4-10(20-9(7)5-8)12(14)19-6-21(15,16)17/h2-5H,6H2,1H3,(H2,15,16,17).
What are the key properties of (6-methoxycarbonyl-1-benzofuran-2-carbonyl)oxymethylphosphonic acid?
(6-methoxycarbonyl-1-benzofuran-2-carbonyl)oxymethylphosphonic acid has a molecular weight of 314.19 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxycarbonyl-1-benzofuran-2-carbonyl)oxymethylphosphonic acid is sourced from PubChem (CID 71577616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).