[2-oxo-3,8-di(propan-2-yl)chromen-4-yl] benzoate

C22H22O4 — CID 19929355

IUPAC[2-oxo-3,8-di(propan-2-yl)chromen-4-yl] benzoate
SMILESCC(C)c1c(OC(=O)c2ccccc2)c2cccc(C(C)C)c2oc1=O
InChIInChI=1S/C22H22O4/c1-13(2)16-11-8-12-17-19(16)25-22(24)18(14(3)4)20(17)26-21(23)15-9-6-5-7-10-15/h5-14H,1-4H3
InChIKeyIZZMWZUDENERQM-UHFFFAOYSA-N
MW350.41 g/mol
LogP5.26
Rot. Bonds4

About [2-oxo-3,8-di(propan-2-yl)chromen-4-yl] benzoate

[2-oxo-3,8-di(propan-2-yl)chromen-4-yl] benzoate (PubChem CID 19929355) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is [2-oxo-3,8-di(propan-2-yl)chromen-4-yl] benzoate.

Molecular Properties

Compound Name[2-oxo-3,8-di(propan-2-yl)chromen-4-yl] benzoate
PubChem CID19929355
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name[2-oxo-3,8-di(propan-2-yl)chromen-4-yl] benzoate
SMILESCC(C)c1c(OC(=O)c2ccccc2)c2cccc(C(C)C)c2oc1=O
InChIInChI=1S/C22H22O4/c1-13(2)16-11-8-12-17-19(16)25-22(24)18(14(3)4)20(17)26-21(23)15-9-6-5-7-10-15/h5-14H,1-4H3
InChIKeyIZZMWZUDENERQM-UHFFFAOYSA-N
XLogP5.26
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.41
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-3,8-di(propan-2-yl)chromen-4-yl] benzoate?
The IUPAC name of [2-oxo-3,8-di(propan-2-yl)chromen-4-yl] benzoate (CID 19929355) is [2-oxo-3,8-di(propan-2-yl)chromen-4-yl] benzoate.
What is the SMILES notation for [2-oxo-3,8-di(propan-2-yl)chromen-4-yl] benzoate?
The canonical SMILES for [2-oxo-3,8-di(propan-2-yl)chromen-4-yl] benzoate is CC(C)c1c(OC(=O)c2ccccc2)c2cccc(C(C)C)c2oc1=O.
What is the InChIKey of [2-oxo-3,8-di(propan-2-yl)chromen-4-yl] benzoate?
The InChIKey is IZZMWZUDENERQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4/c1-13(2)16-11-8-12-17-19(16)25-22(24)18(14(3)4)20(17)26-21(23)15-9-6-5-7-10-15/h5-14H,1-4H3.
What are the key properties of [2-oxo-3,8-di(propan-2-yl)chromen-4-yl] benzoate?
[2-oxo-3,8-di(propan-2-yl)chromen-4-yl] benzoate has a molecular weight of 350.41 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3,8-di(propan-2-yl)chromen-4-yl] benzoate is sourced from PubChem (CID 19929355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).