(2-oxochromen-7-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

C20H14O6 — CID 8921115

IUPAC(2-oxochromen-7-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)Oc3ccc4ccc(=O)oc4c3)c(C)c2c1
InChIInChI=1S/C20H14O6/c1-11-15-9-13(23-2)6-7-16(15)26-19(11)20(22)24-14-5-3-12-4-8-18(21)25-17(12)10-14/h3-10H,1-2H3
InChIKeyYTAYGGPKKOABFC-UHFFFAOYSA-N
MW350.33 g/mol
LogP4.08
Rot. Bonds3

About (2-oxochromen-7-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate

(2-oxochromen-7-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8921115) has the molecular formula C20H14O6 and a molecular weight of 350.33 g/mol. Its IUPAC name is (2-oxochromen-7-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
PubChem CID8921115
Molecular FormulaC20H14O6
Molecular Weight350.33 g/mol
Exact Mass350.08
IUPAC Name(2-oxochromen-7-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
SMILESCOc1ccc2oc(C(=O)Oc3ccc4ccc(=O)oc4c3)c(C)c2c1
InChIInChI=1S/C20H14O6/c1-11-15-9-13(23-2)6-7-16(15)26-19(11)20(22)24-14-5-3-12-4-8-18(21)25-17(12)10-14/h3-10H,1-2H3
InChIKeyYTAYGGPKKOABFC-UHFFFAOYSA-N
XLogP4.08
TPSA78.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 54.08
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'}

Analyze (2-oxochromen-7-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

(2-oxochromen-7-yl) 3-methylbenzo[g][1]benzofuran-2-carboxylate
CID 7920887
(3-methyl-4-propan-2-ylphenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7927177
(2-oxochromen-7-yl) 3-methoxybenzoate
CID 906993
(6,7-dimethyl-2-oxochromen-4-yl)methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186889
(4-bromo-2-chlorophenyl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7934889
(4-chloronaphthalen-1-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7919949
(4-chlorophenyl)methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186927
(2-oxochromen-7-yl) butanoate
CID 781717
(2-oxochromen-7-yl) 2-methylpropanoate
CID 10966364
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 7186993
N-(3,5-dimethoxyphenyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 7959819
(4-methoxycarbonylphenyl) 5-fluoro-3-methyl-1-benzofuran-2-carboxylate
CID 18280346

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (2-oxochromen-7-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate (CID 8921115) is (2-oxochromen-7-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (2-oxochromen-7-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (2-oxochromen-7-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is COc1ccc2oc(C(=O)Oc3ccc4ccc(=O)oc4c3)c(C)c2c1.
What is the InChIKey of (2-oxochromen-7-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is YTAYGGPKKOABFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O6/c1-11-15-9-13(23-2)6-7-16(15)26-19(11)20(22)24-14-5-3-12-4-8-18(21)25-17(12)10-14/h3-10H,1-2H3.
What are the key properties of (2-oxochromen-7-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate?
(2-oxochromen-7-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 350.33 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) 5-methoxy-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8921115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).