(1-oxo-3H-2-benzofuran-5-yl)methoxymethyl 1-oxo-3H-2-benzofuran-5-carboxylate

C19H14O7 — CID 162216072

IUPAC(1-oxo-3H-2-benzofuran-5-yl)methoxymethyl 1-oxo-3H-2-benzofuran-5-carboxylate
SMILESO=C(OCOCc1ccc2c(c1)COC2=O)c1ccc2c(c1)COC2=O
InChIInChI=1S/C19H14O7/c20-17(12-2-4-16-14(6-12)9-25-19(16)22)26-10-23-7-11-1-3-15-13(5-11)8-24-18(15)21/h1-6H,7-10H2
InChIKeySFTJHNRVUPMCEC-UHFFFAOYSA-N
MW354.31 g/mol
LogP2.36
Rot. Bonds5

About (1-oxo-3H-2-benzofuran-5-yl)methoxymethyl 1-oxo-3H-2-benzofuran-5-carboxylate

(1-oxo-3H-2-benzofuran-5-yl)methoxymethyl 1-oxo-3H-2-benzofuran-5-carboxylate (PubChem CID 162216072) has the molecular formula C19H14O7 and a molecular weight of 354.31 g/mol. Its IUPAC name is (1-oxo-3H-2-benzofuran-5-yl)methoxymethyl 1-oxo-3H-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Name(1-oxo-3H-2-benzofuran-5-yl)methoxymethyl 1-oxo-3H-2-benzofuran-5-carboxylate
PubChem CID162216072
Molecular FormulaC19H14O7
Molecular Weight354.31 g/mol
Exact Mass354.07
IUPAC Name(1-oxo-3H-2-benzofuran-5-yl)methoxymethyl 1-oxo-3H-2-benzofuran-5-carboxylate
SMILESO=C(OCOCc1ccc2c(c1)COC2=O)c1ccc2c(c1)COC2=O
InChIInChI=1S/C19H14O7/c20-17(12-2-4-16-14(6-12)9-25-19(16)22)26-10-23-7-11-1-3-15-13(5-11)8-24-18(15)21/h1-6H,7-10H2
InChIKeySFTJHNRVUPMCEC-UHFFFAOYSA-N
XLogP2.36
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-oxo-3H-2-benzofuran-5-yl)methoxymethyl 1-oxo-3H-2-benzofuran-5-carboxylate?
The IUPAC name of (1-oxo-3H-2-benzofuran-5-yl)methoxymethyl 1-oxo-3H-2-benzofuran-5-carboxylate (CID 162216072) is (1-oxo-3H-2-benzofuran-5-yl)methoxymethyl 1-oxo-3H-2-benzofuran-5-carboxylate.
What is the SMILES notation for (1-oxo-3H-2-benzofuran-5-yl)methoxymethyl 1-oxo-3H-2-benzofuran-5-carboxylate?
The canonical SMILES for (1-oxo-3H-2-benzofuran-5-yl)methoxymethyl 1-oxo-3H-2-benzofuran-5-carboxylate is O=C(OCOCc1ccc2c(c1)COC2=O)c1ccc2c(c1)COC2=O.
What is the InChIKey of (1-oxo-3H-2-benzofuran-5-yl)methoxymethyl 1-oxo-3H-2-benzofuran-5-carboxylate?
The InChIKey is SFTJHNRVUPMCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14O7/c20-17(12-2-4-16-14(6-12)9-25-19(16)22)26-10-23-7-11-1-3-15-13(5-11)8-24-18(15)21/h1-6H,7-10H2.
What are the key properties of (1-oxo-3H-2-benzofuran-5-yl)methoxymethyl 1-oxo-3H-2-benzofuran-5-carboxylate?
(1-oxo-3H-2-benzofuran-5-yl)methoxymethyl 1-oxo-3H-2-benzofuran-5-carboxylate has a molecular weight of 354.31 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-3H-2-benzofuran-5-yl)methoxymethyl 1-oxo-3H-2-benzofuran-5-carboxylate is sourced from PubChem (CID 162216072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).