(3,8-diacetyloxy-2-oxochromen-4-yl) benzoate

C20H14O8 — CID 19929557

IUPAC(3,8-diacetyloxy-2-oxochromen-4-yl) benzoate
SMILESCC(=O)Oc1c(OC(=O)c2ccccc2)c2cccc(OC(C)=O)c2oc1=O
InChIInChI=1S/C20H14O8/c1-11(21)25-15-10-6-9-14-16(15)27-20(24)18(26-12(2)22)17(14)28-19(23)13-7-4-3-5-8-13/h3-10H,1-2H3
InChIKeyFZMGOPFBXOEMRY-UHFFFAOYSA-N
MW382.32 g/mol
LogP2.86
Rot. Bonds4

About (3,8-diacetyloxy-2-oxochromen-4-yl) benzoate

(3,8-diacetyloxy-2-oxochromen-4-yl) benzoate (PubChem CID 19929557) has the molecular formula C20H14O8 and a molecular weight of 382.32 g/mol. Its IUPAC name is (3,8-diacetyloxy-2-oxochromen-4-yl) benzoate.

Molecular Properties

Compound Name(3,8-diacetyloxy-2-oxochromen-4-yl) benzoate
PubChem CID19929557
Molecular FormulaC20H14O8
Molecular Weight382.32 g/mol
Exact Mass382.07
IUPAC Name(3,8-diacetyloxy-2-oxochromen-4-yl) benzoate
SMILESCC(=O)Oc1c(OC(=O)c2ccccc2)c2cccc(OC(C)=O)c2oc1=O
InChIInChI=1S/C20H14O8/c1-11(21)25-15-10-6-9-14-16(15)27-20(24)18(26-12(2)22)17(14)28-19(23)13-7-4-3-5-8-13/h3-10H,1-2H3
InChIKeyFZMGOPFBXOEMRY-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

(3-acetyloxy-8-methoxy-2-oxochromen-4-yl) benzoate
CID 19929915
[3-benzoyloxy-8-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate
CID 19929068
[8-acetyloxy-3-[(E)-hex-3-enoxy]-2-oxochromen-4-yl] benzoate
CID 19929730
(3,5-diacetyloxy-2-oxochromen-4-yl) benzoate
CID 19929936
(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
[4-[(E)-hex-3-enoxy]-8-methoxy-2-oxochromen-3-yl] benzoate
CID 19929257
(4,8-dihydroxy-2-oxochromen-3-yl) benzoate
CID 54690486
(2-oxophenanthro[9,10-b]pyran-3-yl) benzoate
CID 134911730
[3-decoxy-8-[(2E)-3,7-dimethylocta-2,6-dienoxy]-2-oxochromen-4-yl] benzoate
CID 19929364
[8-(3,7-dimethylocta-2,6-dienoxy)-3-hex-3-enoxy-2-oxochromen-4-yl] benzoate
CID 54188126
[2-oxo-3,8-di(propan-2-yl)chromen-4-yl] benzoate
CID 19929355

Frequently Asked Questions

What is the IUPAC name of (3,8-diacetyloxy-2-oxochromen-4-yl) benzoate?
The IUPAC name of (3,8-diacetyloxy-2-oxochromen-4-yl) benzoate (CID 19929557) is (3,8-diacetyloxy-2-oxochromen-4-yl) benzoate.
What is the SMILES notation for (3,8-diacetyloxy-2-oxochromen-4-yl) benzoate?
The canonical SMILES for (3,8-diacetyloxy-2-oxochromen-4-yl) benzoate is CC(=O)Oc1c(OC(=O)c2ccccc2)c2cccc(OC(C)=O)c2oc1=O.
What is the InChIKey of (3,8-diacetyloxy-2-oxochromen-4-yl) benzoate?
The InChIKey is FZMGOPFBXOEMRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O8/c1-11(21)25-15-10-6-9-14-16(15)27-20(24)18(26-12(2)22)17(14)28-19(23)13-7-4-3-5-8-13/h3-10H,1-2H3.
What are the key properties of (3,8-diacetyloxy-2-oxochromen-4-yl) benzoate?
(3,8-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 (3,8-diacetyloxy-2-oxochromen-4-yl) benzoate is sourced from PubChem (CID 19929557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).