4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-6-(3-methylbut-2-enoxy)chromen-2-one

C24H22O5 — CID 7295587

IUPAC4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-6-(3-methylbut-2-enoxy)chromen-2-one
SMILESCOc1cccc2cc(-c3cc(=O)oc4cc(C)c(OCC=C(C)C)cc34)oc12
InChIInChI=1S/C24H22O5/c1-14(2)8-9-27-20-12-17-18(13-23(25)28-21(17)10-15(20)3)22-11-16-6-5-7-19(26-4)24(16)29-22/h5-8,10-13H,9H2,1-4H3
InChIKeyWIHLFSIRXLAPAO-UHFFFAOYSA-N
MW390.44 g/mol
LogP5.87
Rot. Bonds5

About 4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-6-(3-methylbut-2-enoxy)chromen-2-one

4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-6-(3-methylbut-2-enoxy)chromen-2-one (PubChem CID 7295587) has the molecular formula C24H22O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-6-(3-methylbut-2-enoxy)chromen-2-one.

Molecular Properties

Compound Name4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-6-(3-methylbut-2-enoxy)chromen-2-one
PubChem CID7295587
Molecular FormulaC24H22O5
Molecular Weight390.44 g/mol
Exact Mass390.15
IUPAC Name4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-6-(3-methylbut-2-enoxy)chromen-2-one
SMILESCOc1cccc2cc(-c3cc(=O)oc4cc(C)c(OCC=C(C)C)cc34)oc12
InChIInChI=1S/C24H22O5/c1-14(2)8-9-27-20-12-17-18(13-23(25)28-21(17)10-15(20)3)22-11-16-6-5-7-19(26-4)24(16)29-22/h5-8,10-13H,9H2,1-4H3
InChIKeyWIHLFSIRXLAPAO-UHFFFAOYSA-N
XLogP5.87
TPSA61.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-6-(3-methylbut-2-enoxy)chromen-2-one?
The IUPAC name of 4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-6-(3-methylbut-2-enoxy)chromen-2-one (CID 7295587) is 4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-6-(3-methylbut-2-enoxy)chromen-2-one.
What is the SMILES notation for 4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-6-(3-methylbut-2-enoxy)chromen-2-one?
The canonical SMILES for 4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-6-(3-methylbut-2-enoxy)chromen-2-one is COc1cccc2cc(-c3cc(=O)oc4cc(C)c(OCC=C(C)C)cc34)oc12.
What is the InChIKey of 4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-6-(3-methylbut-2-enoxy)chromen-2-one?
The InChIKey is WIHLFSIRXLAPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O5/c1-14(2)8-9-27-20-12-17-18(13-23(25)28-21(17)10-15(20)3)22-11-16-6-5-7-19(26-4)24(16)29-22/h5-8,10-13H,9H2,1-4H3.
What are the key properties of 4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-6-(3-methylbut-2-enoxy)chromen-2-one?
4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-6-(3-methylbut-2-enoxy)chromen-2-one has a molecular weight of 390.44 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-6-(3-methylbut-2-enoxy)chromen-2-one is sourced from PubChem (CID 7295587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).