[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,5-diacetyloxybenzoate

C36H24O12 — CID 54713590

IUPAC[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,5-diacetyloxybenzoate
SMILESCC(=O)Oc1cc(OC(C)=O)cc(C(=O)Oc2ccc(C(c3c(O)c4ccccc4oc3=O)c3c(O)c4ccccc4oc3=O)cc2)c1
InChIInChI=1S/C36H24O12/c1-18(37)44-23-15-21(16-24(17-23)45-19(2)38)34(41)46-22-13-11-20(12-14-22)29(30-32(39)25-7-3-5-9-27(25)47-35(30)42)31-33(40)26-8-4-6-10-28(26)48-36(31)43/h3-17,29,39-40H,1-2H3
InChIKeyOQHPXJWKCGBOFD-UHFFFAOYSA-N
MW648.58 g/mol
LogP5.56
Rot. Bonds7

About [4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,5-diacetyloxybenzoate

[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,5-diacetyloxybenzoate (PubChem CID 54713590) has the molecular formula C36H24O12 and a molecular weight of 648.58 g/mol. Its IUPAC name is [4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,5-diacetyloxybenzoate.

Molecular Properties

Compound Name[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,5-diacetyloxybenzoate
PubChem CID54713590
Molecular FormulaC36H24O12
Molecular Weight648.58 g/mol
Exact Mass648.13
IUPAC Name[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,5-diacetyloxybenzoate
SMILESCC(=O)Oc1cc(OC(C)=O)cc(C(=O)Oc2ccc(C(c3c(O)c4ccccc4oc3=O)c3c(O)c4ccccc4oc3=O)cc2)c1
InChIInChI=1S/C36H24O12/c1-18(37)44-23-15-21(16-24(17-23)45-19(2)38)34(41)46-22-13-11-20(12-14-22)29(30-32(39)25-7-3-5-9-27(25)47-35(30)42)31-33(40)26-8-4-6-10-28(26)48-36(31)43/h3-17,29,39-40H,1-2H3
InChIKeyOQHPXJWKCGBOFD-UHFFFAOYSA-N
XLogP5.56
TPSA179.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500648.58
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,5-diacetyloxybenzoate?
The IUPAC name of [4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,5-diacetyloxybenzoate (CID 54713590) is [4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,5-diacetyloxybenzoate.
What is the SMILES notation for [4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,5-diacetyloxybenzoate?
The canonical SMILES for [4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,5-diacetyloxybenzoate is CC(=O)Oc1cc(OC(C)=O)cc(C(=O)Oc2ccc(C(c3c(O)c4ccccc4oc3=O)c3c(O)c4ccccc4oc3=O)cc2)c1.
What is the InChIKey of [4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,5-diacetyloxybenzoate?
The InChIKey is OQHPXJWKCGBOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24O12/c1-18(37)44-23-15-21(16-24(17-23)45-19(2)38)34(41)46-22-13-11-20(12-14-22)29(30-32(39)25-7-3-5-9-27(25)47-35(30)42)31-33(40)26-8-4-6-10-28(26)48-36(31)43/h3-17,29,39-40H,1-2H3.
What are the key properties of [4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,5-diacetyloxybenzoate?
[4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,5-diacetyloxybenzoate has a molecular weight of 648.58 g/mol, XLogP of 5.56, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis(4-hydroxy-2-oxochromen-3-yl)methyl]phenyl] 3,5-diacetyloxybenzoate is sourced from PubChem (CID 54713590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).