[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] propanoate

C22H18O6 — CID 7295508

IUPAC[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] propanoate
SMILESCCC(=O)Oc1cc2c(-c3cc4cccc(OC)c4o3)cc(=O)oc2cc1C
InChIInChI=1S/C22H18O6/c1-4-20(23)26-17-10-14-15(11-21(24)27-18(14)8-12(17)2)19-9-13-6-5-7-16(25-3)22(13)28-19/h5-11H,4H2,1-3H3
InChIKeyKQHJTFZJVMTKHF-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.84
Rot. Bonds4

About [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] propanoate

[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] propanoate (PubChem CID 7295508) has the molecular formula C22H18O6 and a molecular weight of 378.38 g/mol. Its IUPAC name is [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] propanoate.

Molecular Properties

Compound Name[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] propanoate
PubChem CID7295508
Molecular FormulaC22H18O6
Molecular Weight378.38 g/mol
Exact Mass378.11
IUPAC Name[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] propanoate
SMILESCCC(=O)Oc1cc2c(-c3cc4cccc(OC)c4o3)cc(=O)oc2cc1C
InChIInChI=1S/C22H18O6/c1-4-20(23)26-17-10-14-15(11-21(24)27-18(14)8-12(17)2)19-9-13-6-5-7-16(25-3)22(13)28-19/h5-11H,4H2,1-3H3
InChIKeyKQHJTFZJVMTKHF-UHFFFAOYSA-N
XLogP4.84
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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-2-oxochromen-6-yl] propanoate?
The IUPAC name of [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] propanoate (CID 7295508) is [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] propanoate.
What is the SMILES notation for [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] propanoate?
The canonical SMILES for [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] propanoate is CCC(=O)Oc1cc2c(-c3cc4cccc(OC)c4o3)cc(=O)oc2cc1C.
What is the InChIKey of [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] propanoate?
The InChIKey is KQHJTFZJVMTKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O6/c1-4-20(23)26-17-10-14-15(11-21(24)27-18(14)8-12(17)2)19-9-13-6-5-7-16(25-3)22(13)28-19/h5-11H,4H2,1-3H3.
What are the key properties of [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] propanoate?
[4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] propanoate has a molecular weight of 378.38 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-methoxy-1-benzofuran-2-yl)-7-methyl-2-oxochromen-6-yl] propanoate is sourced from PubChem (CID 7295508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).