[3-benzoyloxy-8-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate

C27H22O7 — CID 19929068

IUPAC[3-benzoyloxy-8-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate
SMILESCC(C)(C)Oc1cccc2c(OC(=O)c3ccccc3)c(OC(=O)c3ccccc3)c(=O)oc12
InChIInChI=1S/C27H22O7/c1-27(2,3)34-20-16-10-15-19-21(20)31-26(30)23(33-25(29)18-13-8-5-9-14-18)22(19)32-24(28)17-11-6-4-7-12-17/h4-16H,1-3H3
InChIKeyZUYRIRVDFWTIQV-UHFFFAOYSA-N
MW458.47 g/mol
LogP5.41
Rot. Bonds5

About [3-benzoyloxy-8-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate

[3-benzoyloxy-8-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate (PubChem CID 19929068) has the molecular formula C27H22O7 and a molecular weight of 458.47 g/mol. Its IUPAC name is [3-benzoyloxy-8-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate.

Molecular Properties

Compound Name[3-benzoyloxy-8-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate
PubChem CID19929068
Molecular FormulaC27H22O7
Molecular Weight458.47 g/mol
Exact Mass458.14
IUPAC Name[3-benzoyloxy-8-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate
SMILESCC(C)(C)Oc1cccc2c(OC(=O)c3ccccc3)c(OC(=O)c3ccccc3)c(=O)oc12
InChIInChI=1S/C27H22O7/c1-27(2,3)34-20-16-10-15-19-21(20)31-26(30)23(33-25(29)18-13-8-5-9-14-18)22(19)32-24(28)17-11-6-4-7-12-17/h4-16H,1-3H3
InChIKeyZUYRIRVDFWTIQV-UHFFFAOYSA-N
XLogP5.41
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.47
LogP ≤ 55.41
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-benzoyloxy-8-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate?
The IUPAC name of [3-benzoyloxy-8-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate (CID 19929068) is [3-benzoyloxy-8-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate.
What is the SMILES notation for [3-benzoyloxy-8-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate?
The canonical SMILES for [3-benzoyloxy-8-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate is CC(C)(C)Oc1cccc2c(OC(=O)c3ccccc3)c(OC(=O)c3ccccc3)c(=O)oc12.
What is the InChIKey of [3-benzoyloxy-8-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate?
The InChIKey is ZUYRIRVDFWTIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O7/c1-27(2,3)34-20-16-10-15-19-21(20)31-26(30)23(33-25(29)18-13-8-5-9-14-18)22(19)32-24(28)17-11-6-4-7-12-17/h4-16H,1-3H3.
What are the key properties of [3-benzoyloxy-8-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate?
[3-benzoyloxy-8-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate has a molecular weight of 458.47 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-8-[(2-methylpropan-2-yl)oxy]-2-oxochromen-4-yl] benzoate is sourced from PubChem (CID 19929068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).