[4-methoxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] benzoate

C21H20O6 — CID 19929006

IUPAC[4-methoxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] benzoate
SMILESCOc1c(OC(=O)c2ccccc2)c(=O)oc2cccc(OC(C)(C)C)c12
InChIInChI=1S/C21H20O6/c1-21(2,3)27-15-12-8-11-14-16(15)17(24-4)18(20(23)25-14)26-19(22)13-9-6-5-7-10-13/h5-12H,1-4H3
InChIKeyDURKKSODJAVBFE-UHFFFAOYSA-N
MW368.39 g/mol
LogP4.20
Rot. Bonds4

About [4-methoxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] benzoate

[4-methoxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] benzoate (PubChem CID 19929006) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is [4-methoxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] benzoate.

Molecular Properties

Compound Name[4-methoxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] benzoate
PubChem CID19929006
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Name[4-methoxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] benzoate
SMILESCOc1c(OC(=O)c2ccccc2)c(=O)oc2cccc(OC(C)(C)C)c12
InChIInChI=1S/C21H20O6/c1-21(2,3)27-15-12-8-11-14-16(15)17(24-4)18(20(23)25-14)26-19(22)13-9-6-5-7-10-13/h5-12H,1-4H3
InChIKeyDURKKSODJAVBFE-UHFFFAOYSA-N
XLogP4.20
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-methoxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] benzoate?
The IUPAC name of [4-methoxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] benzoate (CID 19929006) is [4-methoxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] benzoate.
What is the SMILES notation for [4-methoxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] benzoate?
The canonical SMILES for [4-methoxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] benzoate is COc1c(OC(=O)c2ccccc2)c(=O)oc2cccc(OC(C)(C)C)c12.
What is the InChIKey of [4-methoxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] benzoate?
The InChIKey is DURKKSODJAVBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-21(2,3)27-15-12-8-11-14-16(15)17(24-4)18(20(23)25-14)26-19(22)13-9-6-5-7-10-13/h5-12H,1-4H3.
What are the key properties of [4-methoxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] benzoate?
[4-methoxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] benzoate has a molecular weight of 368.39 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-5-[(2-methylpropan-2-yl)oxy]-2-oxochromen-3-yl] benzoate is sourced from PubChem (CID 19929006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).