(5E)-3,4-dimethoxy-5-[(E)-2-oxo-4-phenylbut-3-enylidene]furan-2-one

C16H14O5 — CID 53247878

IUPAC(5E)-3,4-dimethoxy-5-[(E)-2-oxo-4-phenylbut-3-enylidene]furan-2-one
SMILESCOC1=C(OC)/C(=C\C(=O)/C=C/c2ccccc2)OC1=O
InChIInChI=1S/C16H14O5/c1-19-14-13(21-16(18)15(14)20-2)10-12(17)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+,13-10+
InChIKeyILYKABFAPFIVPU-PEGOPYGQSA-N
MW286.28 g/mol
LogP2.21
Rot. Bonds5

About (5E)-3,4-dimethoxy-5-[(E)-2-oxo-4-phenylbut-3-enylidene]furan-2-one

(5E)-3,4-dimethoxy-5-[(E)-2-oxo-4-phenylbut-3-enylidene]furan-2-one (PubChem CID 53247878) has the molecular formula C16H14O5 and a molecular weight of 286.28 g/mol. Its IUPAC name is (5E)-3,4-dimethoxy-5-[(E)-2-oxo-4-phenylbut-3-enylidene]furan-2-one.

Molecular Properties

Compound Name(5E)-3,4-dimethoxy-5-[(E)-2-oxo-4-phenylbut-3-enylidene]furan-2-one
PubChem CID53247878
Molecular FormulaC16H14O5
Molecular Weight286.28 g/mol
Exact Mass286.08
IUPAC Name(5E)-3,4-dimethoxy-5-[(E)-2-oxo-4-phenylbut-3-enylidene]furan-2-one
SMILESCOC1=C(OC)/C(=C\C(=O)/C=C/c2ccccc2)OC1=O
InChIInChI=1S/C16H14O5/c1-19-14-13(21-16(18)15(14)20-2)10-12(17)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+,13-10+
InChIKeyILYKABFAPFIVPU-PEGOPYGQSA-N
XLogP2.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4E)-1,5-diphenylpenta-1,4-dien-3-one;propan-2-one
CID 158678637
(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one
CID 157206787
carbanide;bis((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);palladium(2+)
CID 161273372
azane;1,5-diphenylpenta-1,4-dien-3-one
CID 172776077
(1Z,4Z)-1,5-diphenylpenta-1,4-dien-3-one;(1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium
CID 154825040
1,5-diphenylpenta-1,4-dien-3-one;hydrochloride
CID 70139846
tris((1E,4E)-1,5-diphenylpenta-1,4-dien-3-one);bis(palladium)
CID 140752753
methyl 4-oxo-6-phenylhexa-2,5-dienoate
CID 57362438
methyl 2-methoxy-4-oxo-6-phenylhexa-2,5-dienoate
CID 90880390
(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900
5-methyl-1-phenylhexa-1,4-dien-3-one
CID 73164511
(4Z)-4-[(E)-2-oxo-4-phenylbut-3-enylidene]azetidin-2-one
CID 11830779

Frequently Asked Questions

What is the IUPAC name of (5E)-3,4-dimethoxy-5-[(E)-2-oxo-4-phenylbut-3-enylidene]furan-2-one?
The IUPAC name of (5E)-3,4-dimethoxy-5-[(E)-2-oxo-4-phenylbut-3-enylidene]furan-2-one (CID 53247878) is (5E)-3,4-dimethoxy-5-[(E)-2-oxo-4-phenylbut-3-enylidene]furan-2-one.
What is the SMILES notation for (5E)-3,4-dimethoxy-5-[(E)-2-oxo-4-phenylbut-3-enylidene]furan-2-one?
The canonical SMILES for (5E)-3,4-dimethoxy-5-[(E)-2-oxo-4-phenylbut-3-enylidene]furan-2-one is COC1=C(OC)/C(=C\C(=O)/C=C/c2ccccc2)OC1=O.
What is the InChIKey of (5E)-3,4-dimethoxy-5-[(E)-2-oxo-4-phenylbut-3-enylidene]furan-2-one?
The InChIKey is ILYKABFAPFIVPU-PEGOPYGQSA-N. The full InChI is InChI=1S/C16H14O5/c1-19-14-13(21-16(18)15(14)20-2)10-12(17)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3/b9-8+,13-10+.
What are the key properties of (5E)-3,4-dimethoxy-5-[(E)-2-oxo-4-phenylbut-3-enylidene]furan-2-one?
(5E)-3,4-dimethoxy-5-[(E)-2-oxo-4-phenylbut-3-enylidene]furan-2-one has a molecular weight of 286.28 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3,4-dimethoxy-5-[(E)-2-oxo-4-phenylbut-3-enylidene]furan-2-one is sourced from PubChem (CID 53247878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).