(3-oxobenzo[f]chromen-1-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate

C26H20O5 — CID 7251817

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)OCc3cc(=O)oc4ccc5ccccc5c34)c2cc1C
InChIInChI=1S/C26H20O5/c1-15-9-21-18(13-29-23(21)10-16(15)2)11-24(27)30-14-19-12-25(28)31-22-8-7-17-5-3-4-6-20(17)26(19)22/h3-10,12-13H,11,14H2,1-2H3
InChIKeySXSVMBAJVVGSJY-UHFFFAOYSA-N
MW412.44 g/mol
LogP5.60
Rot. Bonds4

About (3-oxobenzo[f]chromen-1-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate

(3-oxobenzo[f]chromen-1-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (PubChem CID 7251817) has the molecular formula C26H20O5 and a molecular weight of 412.44 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
PubChem CID7251817
Molecular FormulaC26H20O5
Molecular Weight412.44 g/mol
Exact Mass412.13
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
SMILESCc1cc2occ(CC(=O)OCc3cc(=O)oc4ccc5ccccc5c34)c2cc1C
InChIInChI=1S/C26H20O5/c1-15-9-21-18(13-29-23(21)10-16(15)2)11-24(27)30-14-19-12-25(28)31-22-8-7-17-5-3-4-6-20(17)26(19)22/h3-10,12-13H,11,14H2,1-2H3
InChIKeySXSVMBAJVVGSJY-UHFFFAOYSA-N
XLogP5.60
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.44
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(3-oxobenzo[f]chromen-1-yl)methyl 2-(3,4,5-trimethoxyphenyl)acetate
CID 4312941
(3-oxobenzo[f]chromen-1-yl)methyl 2-thiophen-3-ylacetate
CID 2550404
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
(3-oxobenzo[f]chromen-1-yl)methyl 3-methyl-4-nitrobenzoate
CID 2630197
(3-oxobenzo[f]chromen-1-yl)methyl 4-ethylbenzoate
CID 4985700
(3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954620
(3-oxobenzo[f]chromen-1-yl)methyl 4-acetamidobenzoate
CID 4802726
(3-oxobenzo[f]chromen-1-yl)methyl 2-(3-methyl-2-oxobenzimidazol-1-yl)acetate
CID 31593603
(3-oxobenzo[f]chromen-1-yl)methyl 2-(thiophene-2-carbonylamino)acetate
CID 7807973
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872158
(3-oxobenzo[f]chromen-1-yl)methyl 3-iodobenzoate
CID 3956996
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
CID 7795348

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate (CID 7251817) is (3-oxobenzo[f]chromen-1-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is Cc1cc2occ(CC(=O)OCc3cc(=O)oc4ccc5ccccc5c34)c2cc1C.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
The InChIKey is SXSVMBAJVVGSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O5/c1-15-9-21-18(13-29-23(21)10-16(15)2)11-24(27)30-14-19-12-25(28)31-22-8-7-17-5-3-4-6-20(17)26(19)22/h3-10,12-13H,11,14H2,1-2H3.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate?
(3-oxobenzo[f]chromen-1-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate has a molecular weight of 412.44 g/mol, XLogP of 5.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7251817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).