[2-[4-(2-carboxyoxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]phenyl] hydrogen carbonate

C22H16O7 — CID 91597978

IUPAC[2-[4-(2-carboxyoxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]phenyl] hydrogen carbonate
SMILESO=C(O)Oc1ccccc1-c1cc2c(c(-c3ccccc3OC(=O)O)c1)CCO2
InChIInChI=1S/C22H16O7/c23-21(24)28-18-7-3-1-5-14(18)13-11-17(16-9-10-27-20(16)12-13)15-6-2-4-8-19(15)29-22(25)26/h1-8,11-12H,9-10H2,(H,23,24)(H,25,26)
InChIKeyUFQPGZALPGVGOI-UHFFFAOYSA-N
MW392.36 g/mol
LogP5.07
Rot. Bonds4

About [2-[4-(2-carboxyoxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]phenyl] hydrogen carbonate

[2-[4-(2-carboxyoxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]phenyl] hydrogen carbonate (PubChem CID 91597978) has the molecular formula C22H16O7 and a molecular weight of 392.36 g/mol. Its IUPAC name is [2-[4-(2-carboxyoxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]phenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[4-(2-carboxyoxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]phenyl] hydrogen carbonate
PubChem CID91597978
Molecular FormulaC22H16O7
Molecular Weight392.36 g/mol
Exact Mass392.09
IUPAC Name[2-[4-(2-carboxyoxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]phenyl] hydrogen carbonate
SMILESO=C(O)Oc1ccccc1-c1cc2c(c(-c3ccccc3OC(=O)O)c1)CCO2
InChIInChI=1S/C22H16O7/c23-21(24)28-18-7-3-1-5-14(18)13-11-17(16-9-10-27-20(16)12-13)15-6-2-4-8-19(15)29-22(25)26/h1-8,11-12H,9-10H2,(H,23,24)(H,25,26)
InChIKeyUFQPGZALPGVGOI-UHFFFAOYSA-N
XLogP5.07
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.36
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-carboxyoxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]phenyl] hydrogen carbonate?
The IUPAC name of [2-[4-(2-carboxyoxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]phenyl] hydrogen carbonate (CID 91597978) is [2-[4-(2-carboxyoxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]phenyl] hydrogen carbonate.
What is the SMILES notation for [2-[4-(2-carboxyoxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]phenyl] hydrogen carbonate?
The canonical SMILES for [2-[4-(2-carboxyoxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]phenyl] hydrogen carbonate is O=C(O)Oc1ccccc1-c1cc2c(c(-c3ccccc3OC(=O)O)c1)CCO2.
What is the InChIKey of [2-[4-(2-carboxyoxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]phenyl] hydrogen carbonate?
The InChIKey is UFQPGZALPGVGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O7/c23-21(24)28-18-7-3-1-5-14(18)13-11-17(16-9-10-27-20(16)12-13)15-6-2-4-8-19(15)29-22(25)26/h1-8,11-12H,9-10H2,(H,23,24)(H,25,26).
What are the key properties of [2-[4-(2-carboxyoxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]phenyl] hydrogen carbonate?
[2-[4-(2-carboxyoxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]phenyl] hydrogen carbonate has a molecular weight of 392.36 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-carboxyoxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]phenyl] hydrogen carbonate is sourced from PubChem (CID 91597978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).