(3,5-diacetyloxy-2-oxochromen-4-yl) benzoate

C20H14O8 — CID 19929936

IUPAC(3,5-diacetyloxy-2-oxochromen-4-yl) benzoate
SMILESCC(=O)Oc1c(OC(=O)c2ccccc2)c2c(OC(C)=O)cccc2oc1=O
InChIInChI=1S/C20H14O8/c1-11(21)25-14-9-6-10-15-16(14)17(18(20(24)27-15)26-12(2)22)28-19(23)13-7-4-3-5-8-13/h3-10H,1-2H3
InChIKeyOXNADIYZARUTBA-UHFFFAOYSA-N
MW382.32 g/mol
LogP2.86
Rot. Bonds4

About (3,5-diacetyloxy-2-oxochromen-4-yl) benzoate

(3,5-diacetyloxy-2-oxochromen-4-yl) benzoate (PubChem CID 19929936) has the molecular formula C20H14O8 and a molecular weight of 382.32 g/mol. Its IUPAC name is (3,5-diacetyloxy-2-oxochromen-4-yl) benzoate.

Molecular Properties

Compound Name(3,5-diacetyloxy-2-oxochromen-4-yl) benzoate
PubChem CID19929936
Molecular FormulaC20H14O8
Molecular Weight382.32 g/mol
Exact Mass382.07
IUPAC Name(3,5-diacetyloxy-2-oxochromen-4-yl) benzoate
SMILESCC(=O)Oc1c(OC(=O)c2ccccc2)c2c(OC(C)=O)cccc2oc1=O
InChIInChI=1S/C20H14O8/c1-11(21)25-14-9-6-10-15-16(14)17(18(20(24)27-15)26-12(2)22)28-19(23)13-7-4-3-5-8-13/h3-10H,1-2H3
InChIKeyOXNADIYZARUTBA-UHFFFAOYSA-N
XLogP2.86
TPSA109.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxy-5-methoxy-2-oxochromen-3-yl) benzoate
CID 19929720
[3-acetyloxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate
CID 19928808
(3-benzoyloxy-2-oxo-5-propan-2-yloxychromen-4-yl) benzoate
CID 19929192
(3,8-diacetyloxy-2-oxochromen-4-yl) benzoate
CID 19929557
[2-oxo-3,5-di(propan-2-yloxy)chromen-4-yl] benzoate
CID 19928818
(3-acetyloxy-8-methoxy-2-oxochromen-4-yl) benzoate
CID 19929915
[4-methoxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] benzoate
CID 19929006
(3-acetyloxy-5-hydroxy-2-oxochromen-4-yl) acetate
CID 19928858
dibenzofuran-1-yl acetate
CID 14227245
[3-benzoyloxy-8-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate
CID 19929068
(3,5-didecoxy-2-oxochromen-4-yl) acetate
CID 19929452
[3-decoxy-5-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
CID 19928955

Frequently Asked Questions

What is the IUPAC name of (3,5-diacetyloxy-2-oxochromen-4-yl) benzoate?
The IUPAC name of (3,5-diacetyloxy-2-oxochromen-4-yl) benzoate (CID 19929936) is (3,5-diacetyloxy-2-oxochromen-4-yl) benzoate.
What is the SMILES notation for (3,5-diacetyloxy-2-oxochromen-4-yl) benzoate?
The canonical SMILES for (3,5-diacetyloxy-2-oxochromen-4-yl) benzoate is CC(=O)Oc1c(OC(=O)c2ccccc2)c2c(OC(C)=O)cccc2oc1=O.
What is the InChIKey of (3,5-diacetyloxy-2-oxochromen-4-yl) benzoate?
The InChIKey is OXNADIYZARUTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O8/c1-11(21)25-14-9-6-10-15-16(14)17(18(20(24)27-15)26-12(2)22)28-19(23)13-7-4-3-5-8-13/h3-10H,1-2H3.
What are the key properties of (3,5-diacetyloxy-2-oxochromen-4-yl) benzoate?
(3,5-diacetyloxy-2-oxochromen-4-yl) benzoate has a molecular weight of 382.32 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diacetyloxy-2-oxochromen-4-yl) benzoate is sourced from PubChem (CID 19929936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).