[3-acetyloxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate

C22H20O7 — CID 19928808

IUPAC[3-acetyloxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate
SMILESCC(=O)Oc1c(OC(=O)c2ccccc2)c2c(OC(C)(C)C)cccc2oc1=O
InChIInChI=1S/C22H20O7/c1-13(23)26-19-18(28-20(24)14-9-6-5-7-10-14)17-15(27-21(19)25)11-8-12-16(17)29-22(2,3)4/h5-12H,1-4H3
InChIKeySESFKVILWFXOIB-UHFFFAOYSA-N
MW396.40 g/mol
LogP4.11
Rot. Bonds4

About [3-acetyloxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate

[3-acetyloxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate (PubChem CID 19928808) has the molecular formula C22H20O7 and a molecular weight of 396.40 g/mol. Its IUPAC name is [3-acetyloxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate.

Molecular Properties

Compound Name[3-acetyloxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate
PubChem CID19928808
Molecular FormulaC22H20O7
Molecular Weight396.40 g/mol
Exact Mass396.12
IUPAC Name[3-acetyloxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate
SMILESCC(=O)Oc1c(OC(=O)c2ccccc2)c2c(OC(C)(C)C)cccc2oc1=O
InChIInChI=1S/C22H20O7/c1-13(23)26-19-18(28-20(24)14-9-6-5-7-10-14)17-15(27-21(19)25)11-8-12-16(17)29-22(2,3)4/h5-12H,1-4H3
InChIKeySESFKVILWFXOIB-UHFFFAOYSA-N
XLogP4.11
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.40
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-acetyloxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate?
The IUPAC name of [3-acetyloxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate (CID 19928808) is [3-acetyloxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate.
What is the SMILES notation for [3-acetyloxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate?
The canonical SMILES for [3-acetyloxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate is CC(=O)Oc1c(OC(=O)c2ccccc2)c2c(OC(C)(C)C)cccc2oc1=O.
What is the InChIKey of [3-acetyloxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate?
The InChIKey is SESFKVILWFXOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O7/c1-13(23)26-19-18(28-20(24)14-9-6-5-7-10-14)17-15(27-21(19)25)11-8-12-16(17)29-22(2,3)4/h5-12H,1-4H3.
What are the key properties of [3-acetyloxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate?
[3-acetyloxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate has a molecular weight of 396.40 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetyloxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate is sourced from PubChem (CID 19928808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).