3-(1-benzofuran-2-carbonyl)-5-ethoxy-7-methylchromen-2-one

C21H16O5 — CID 87692885

IUPAC3-(1-benzofuran-2-carbonyl)-5-ethoxy-7-methylchromen-2-one
SMILESCCOc1cc(C)cc2oc(=O)c(C(=O)c3cc4ccccc4o3)cc12
InChIInChI=1S/C21H16O5/c1-3-24-17-8-12(2)9-18-14(17)11-15(21(23)26-18)20(22)19-10-13-6-4-5-7-16(13)25-19/h4-11H,3H2,1-2H3
InChIKeyMXVQOUXVPWNROQ-UHFFFAOYSA-N
MW348.35 g/mol
LogP4.48
Rot. Bonds4

About 3-(1-benzofuran-2-carbonyl)-5-ethoxy-7-methylchromen-2-one

3-(1-benzofuran-2-carbonyl)-5-ethoxy-7-methylchromen-2-one (PubChem CID 87692885) has the molecular formula C21H16O5 and a molecular weight of 348.35 g/mol. Its IUPAC name is 3-(1-benzofuran-2-carbonyl)-5-ethoxy-7-methylchromen-2-one.

Molecular Properties

Compound Name3-(1-benzofuran-2-carbonyl)-5-ethoxy-7-methylchromen-2-one
PubChem CID87692885
Molecular FormulaC21H16O5
Molecular Weight348.35 g/mol
Exact Mass348.10
IUPAC Name3-(1-benzofuran-2-carbonyl)-5-ethoxy-7-methylchromen-2-one
SMILESCCOc1cc(C)cc2oc(=O)c(C(=O)c3cc4ccccc4o3)cc12
InChIInChI=1S/C21H16O5/c1-3-24-17-8-12(2)9-18-14(17)11-15(21(23)26-18)20(22)19-10-13-6-4-5-7-16(13)25-19/h4-11H,3H2,1-2H3
InChIKeyMXVQOUXVPWNROQ-UHFFFAOYSA-N
XLogP4.48
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-benzofuran-2-carbonyl)-6-methoxy-8-methylpyrano[2,3-b]chromene-2,5-dione
CID 164885633
2-oxo-N'-(3,4,5-triethoxybenzoyl)chromene-3-carbohydrazide
CID 34250417
ethyl 7-(1-benzofuran-2-carbonyloxy)-2-oxochromene-3-carboxylate
CID 19189332
1-benzofuran-2-yl-(3-methoxy-2-propylphenyl)methanone
CID 172762456
N-[(2-ethoxyphenyl)methyl]-1-benzofuran-2-carboxamide
CID 53285925
1-benzofuran-2-yl-(2-ethyl-3-hydroxyphenyl)methanone
CID 141300148
ethyl N-[(Z)-1-(2-oxochromen-3-yl)ethylideneamino]carbamate
CID 8972749
3-(1-benzofuran-2-carbonyl)-7-pyrrolidin-1-ylchromen-2-one
CID 21217315
N-[2-methyl-4-[(3,4,5-triethoxybenzoyl)amino]phenyl]-1-benzofuran-2-carboxamide
CID 17117632
1-benzofuran-2-yl-(3-methylazulen-1-yl)methanone
CID 11055263
7-ethoxy-3-(7-ethoxy-2-oxochromene-3-carbonyl)chromen-2-one
CID 139788868
3-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]chromen-2-one
CID 7066931

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-carbonyl)-5-ethoxy-7-methylchromen-2-one?
The IUPAC name of 3-(1-benzofuran-2-carbonyl)-5-ethoxy-7-methylchromen-2-one (CID 87692885) is 3-(1-benzofuran-2-carbonyl)-5-ethoxy-7-methylchromen-2-one.
What is the SMILES notation for 3-(1-benzofuran-2-carbonyl)-5-ethoxy-7-methylchromen-2-one?
The canonical SMILES for 3-(1-benzofuran-2-carbonyl)-5-ethoxy-7-methylchromen-2-one is CCOc1cc(C)cc2oc(=O)c(C(=O)c3cc4ccccc4o3)cc12.
What is the InChIKey of 3-(1-benzofuran-2-carbonyl)-5-ethoxy-7-methylchromen-2-one?
The InChIKey is MXVQOUXVPWNROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O5/c1-3-24-17-8-12(2)9-18-14(17)11-15(21(23)26-18)20(22)19-10-13-6-4-5-7-16(13)25-19/h4-11H,3H2,1-2H3.
What are the key properties of 3-(1-benzofuran-2-carbonyl)-5-ethoxy-7-methylchromen-2-one?
3-(1-benzofuran-2-carbonyl)-5-ethoxy-7-methylchromen-2-one has a molecular weight of 348.35 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-carbonyl)-5-ethoxy-7-methylchromen-2-one is sourced from PubChem (CID 87692885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).