[4-(7-methoxy-2-oxochromen-8-yl)-2-methyl-3-oxobutan-2-yl] 3-methylbutanoate

C20H24O6 — CID 14332453

IUPAC[4-(7-methoxy-2-oxochromen-8-yl)-2-methyl-3-oxobutan-2-yl] 3-methylbutanoate
SMILESCOc1ccc2ccc(=O)oc2c1CC(=O)C(C)(C)OC(=O)CC(C)C
InChIInChI=1S/C20H24O6/c1-12(2)10-18(23)26-20(3,4)16(21)11-14-15(24-5)8-6-13-7-9-17(22)25-19(13)14/h6-9,12H,10-11H2,1-5H3
InChIKeyIVUUZDISSRIGJO-UHFFFAOYSA-N
MW360.41 g/mol
LogP3.28
Rot. Bonds7

About [4-(7-methoxy-2-oxochromen-8-yl)-2-methyl-3-oxobutan-2-yl] 3-methylbutanoate

[4-(7-methoxy-2-oxochromen-8-yl)-2-methyl-3-oxobutan-2-yl] 3-methylbutanoate (PubChem CID 14332453) has the molecular formula C20H24O6 and a molecular weight of 360.41 g/mol. Its IUPAC name is [4-(7-methoxy-2-oxochromen-8-yl)-2-methyl-3-oxobutan-2-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[4-(7-methoxy-2-oxochromen-8-yl)-2-methyl-3-oxobutan-2-yl] 3-methylbutanoate
PubChem CID14332453
Molecular FormulaC20H24O6
Molecular Weight360.41 g/mol
Exact Mass360.16
IUPAC Name[4-(7-methoxy-2-oxochromen-8-yl)-2-methyl-3-oxobutan-2-yl] 3-methylbutanoate
SMILESCOc1ccc2ccc(=O)oc2c1CC(=O)C(C)(C)OC(=O)CC(C)C
InChIInChI=1S/C20H24O6/c1-12(2)10-18(23)26-20(3,4)16(21)11-14-15(24-5)8-6-13-7-9-17(22)25-19(13)14/h6-9,12H,10-11H2,1-5H3
InChIKeyIVUUZDISSRIGJO-UHFFFAOYSA-N
XLogP3.28
TPSA82.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 53.28
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-(7-methoxy-2-oxochromen-8-yl)-2-methyl-3-oxobutan-2-yl] 3-methylbutanoate?
The IUPAC name of [4-(7-methoxy-2-oxochromen-8-yl)-2-methyl-3-oxobutan-2-yl] 3-methylbutanoate (CID 14332453) is [4-(7-methoxy-2-oxochromen-8-yl)-2-methyl-3-oxobutan-2-yl] 3-methylbutanoate.
What is the SMILES notation for [4-(7-methoxy-2-oxochromen-8-yl)-2-methyl-3-oxobutan-2-yl] 3-methylbutanoate?
The canonical SMILES for [4-(7-methoxy-2-oxochromen-8-yl)-2-methyl-3-oxobutan-2-yl] 3-methylbutanoate is COc1ccc2ccc(=O)oc2c1CC(=O)C(C)(C)OC(=O)CC(C)C.
What is the InChIKey of [4-(7-methoxy-2-oxochromen-8-yl)-2-methyl-3-oxobutan-2-yl] 3-methylbutanoate?
The InChIKey is IVUUZDISSRIGJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O6/c1-12(2)10-18(23)26-20(3,4)16(21)11-14-15(24-5)8-6-13-7-9-17(22)25-19(13)14/h6-9,12H,10-11H2,1-5H3.
What are the key properties of [4-(7-methoxy-2-oxochromen-8-yl)-2-methyl-3-oxobutan-2-yl] 3-methylbutanoate?
[4-(7-methoxy-2-oxochromen-8-yl)-2-methyl-3-oxobutan-2-yl] 3-methylbutanoate has a molecular weight of 360.41 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-methoxy-2-oxochromen-8-yl)-2-methyl-3-oxobutan-2-yl] 3-methylbutanoate is sourced from PubChem (CID 14332453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).