[4-[(E)-(6-acetyloxy-2-oxo-1-benzofuran-3-ylidene)methyl]phenyl] acetate

C19H14O6 — CID 10593080

IUPAC[4-[(E)-(6-acetyloxy-2-oxo-1-benzofuran-3-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2/C(=O)Oc3cc(OC(C)=O)ccc32)cc1
InChIInChI=1S/C19H14O6/c1-11(20)23-14-5-3-13(4-6-14)9-17-16-8-7-15(24-12(2)21)10-18(16)25-19(17)22/h3-10H,1-2H3/b17-9+
InChIKeyLQRUIGZSJSJDED-RQZCQDPDSA-N
MW338.32 g/mol
LogP3.00
Rot. Bonds3

About [4-[(E)-(6-acetyloxy-2-oxo-1-benzofuran-3-ylidene)methyl]phenyl] acetate

[4-[(E)-(6-acetyloxy-2-oxo-1-benzofuran-3-ylidene)methyl]phenyl] acetate (PubChem CID 10593080) has the molecular formula C19H14O6 and a molecular weight of 338.32 g/mol. Its IUPAC name is [4-[(E)-(6-acetyloxy-2-oxo-1-benzofuran-3-ylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-(6-acetyloxy-2-oxo-1-benzofuran-3-ylidene)methyl]phenyl] acetate
PubChem CID10593080
Molecular FormulaC19H14O6
Molecular Weight338.32 g/mol
Exact Mass338.08
IUPAC Name[4-[(E)-(6-acetyloxy-2-oxo-1-benzofuran-3-ylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(/C=C2/C(=O)Oc3cc(OC(C)=O)ccc32)cc1
InChIInChI=1S/C19H14O6/c1-11(20)23-14-5-3-13(4-6-14)9-17-16-8-7-15(24-12(2)21)10-18(16)25-19(17)22/h3-10H,1-2H3/b17-9+
InChIKeyLQRUIGZSJSJDED-RQZCQDPDSA-N
XLogP3.00
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[(4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-2-one
CID 102208245
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 3916059
methyl 4-[(Z)-(6-acetyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoate
CID 2017750
(E)-3-[(3Z)-3-[(4-methoxyphenyl)methylidene]-2-oxo-1-benzofuran-5-yl]prop-2-enoic acid
CID 5378964
[(2Z)-2-[(3-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 2028344
[2-[(2-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 5263943
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908051
[4-[[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 3089569
[4-[(E)-[2-(2-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 740152
(4-oxo-2,3-dihydrochromen-7-yl) acetate
CID 3498336
[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908459
[4-[(E)-[2-(furan-2-yl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] acetate
CID 6383831

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(6-acetyloxy-2-oxo-1-benzofuran-3-ylidene)methyl]phenyl] acetate?
The IUPAC name of [4-[(E)-(6-acetyloxy-2-oxo-1-benzofuran-3-ylidene)methyl]phenyl] acetate (CID 10593080) is [4-[(E)-(6-acetyloxy-2-oxo-1-benzofuran-3-ylidene)methyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-(6-acetyloxy-2-oxo-1-benzofuran-3-ylidene)methyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-(6-acetyloxy-2-oxo-1-benzofuran-3-ylidene)methyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C2/C(=O)Oc3cc(OC(C)=O)ccc32)cc1.
What is the InChIKey of [4-[(E)-(6-acetyloxy-2-oxo-1-benzofuran-3-ylidene)methyl]phenyl] acetate?
The InChIKey is LQRUIGZSJSJDED-RQZCQDPDSA-N. The full InChI is InChI=1S/C19H14O6/c1-11(20)23-14-5-3-13(4-6-14)9-17-16-8-7-15(24-12(2)21)10-18(16)25-19(17)22/h3-10H,1-2H3/b17-9+.
What are the key properties of [4-[(E)-(6-acetyloxy-2-oxo-1-benzofuran-3-ylidene)methyl]phenyl] acetate?
[4-[(E)-(6-acetyloxy-2-oxo-1-benzofuran-3-ylidene)methyl]phenyl] acetate has a molecular weight of 338.32 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(6-acetyloxy-2-oxo-1-benzofuran-3-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 10593080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).