(7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl) hydrogen carbonate

C17H14O5 — CID 70468676

IUPAC(7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl) hydrogen carbonate
SMILESCc1cc(C(=O)c2ccccc2)c2c(c1)C(OC(=O)O)CO2
InChIInChI=1S/C17H14O5/c1-10-7-12-14(22-17(19)20)9-21-16(12)13(8-10)15(18)11-5-3-2-4-6-11/h2-8,14H,9H2,1H3,(H,19,20)
InChIKeyGFQNEKGHKQVXRN-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.35
Rot. Bonds3

About (7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl) hydrogen carbonate

(7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl) hydrogen carbonate (PubChem CID 70468676) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is (7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl) hydrogen carbonate.

Molecular Properties

Compound Name(7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl) hydrogen carbonate
PubChem CID70468676
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name(7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl) hydrogen carbonate
SMILESCc1cc(C(=O)c2ccccc2)c2c(c1)C(OC(=O)O)CO2
InChIInChI=1S/C17H14O5/c1-10-7-12-14(22-17(19)20)9-21-16(12)13(8-10)15(18)11-5-3-2-4-6-11/h2-8,14H,9H2,1H3,(H,19,20)
InChIKeyGFQNEKGHKQVXRN-UHFFFAOYSA-N
XLogP3.35
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl) hydrogen carbonate?
The IUPAC name of (7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl) hydrogen carbonate (CID 70468676) is (7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl) hydrogen carbonate.
What is the SMILES notation for (7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl) hydrogen carbonate?
The canonical SMILES for (7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl) hydrogen carbonate is Cc1cc(C(=O)c2ccccc2)c2c(c1)C(OC(=O)O)CO2.
What is the InChIKey of (7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl) hydrogen carbonate?
The InChIKey is GFQNEKGHKQVXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-10-7-12-14(22-17(19)20)9-21-16(12)13(8-10)15(18)11-5-3-2-4-6-11/h2-8,14H,9H2,1H3,(H,19,20).
What are the key properties of (7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl) hydrogen carbonate?
(7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl) hydrogen carbonate has a molecular weight of 298.29 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-benzoyl-5-methyl-2,3-dihydro-1-benzofuran-3-yl) hydrogen carbonate is sourced from PubChem (CID 70468676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).