ethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4-carboxylate

C15H16O4 — CID 102077669

IUPACethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4-carboxylate
SMILESCCC/C=C1\OC(=O)c2cccc(C(=O)OCC)c21
InChIInChI=1S/C15H16O4/c1-3-5-9-12-13-10(14(16)18-4-2)7-6-8-11(13)15(17)19-12/h6-9H,3-5H2,1-2H3/b12-9-
InChIKeyXPQZCVKWXHRFOM-XFXZXTDPSA-N
MW260.29 g/mol
LogP3.17
Rot. Bonds4

About ethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4-carboxylate

ethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4-carboxylate (PubChem CID 102077669) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4-carboxylate.

Molecular Properties

Compound Nameethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4-carboxylate
PubChem CID102077669
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Nameethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4-carboxylate
SMILESCCC/C=C1\OC(=O)c2cccc(C(=O)OCC)c21
InChIInChI=1S/C15H16O4/c1-3-5-9-12-13-10(14(16)18-4-2)7-6-8-11(13)15(17)19-12/h6-9H,3-5H2,1-2H3/b12-9-
InChIKeyXPQZCVKWXHRFOM-XFXZXTDPSA-N
XLogP3.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4,5-dicarboxylate
CID 102077668
(3Z)-3-butylidene-4-hydroxy-2-benzofuran-1-one
CID 642373
hexadecyl 1,3-dioxo-2-benzofuran-4-carboxylate
CID 139645705
azane;3-butylidene-2-benzofuran-1-one
CID 174279522
benzene;ethyl 9-propylidenefluorene-4-carboxylate
CID 174544790
ethyl 2-(2-ethoxycarbonylphenoxy)benzoate
CID 142800670
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
CID 154139708
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
ethyl 2-[[(Z)-3-phenylprop-2-enylidene]amino]benzoate
CID 122707288
ethyl 4-oxochromene-8-carboxylate
CID 19972367
ethyl 9-hydroxy-9-(trifluoromethyl)fluorene-4-carboxylate
CID 59493198
ethyl 2-[(E)-hydroxy-(3-oxo-1H-inden-2-ylidene)methyl]benzoate
CID 15415722

Frequently Asked Questions

What is the IUPAC name of ethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4-carboxylate?
The IUPAC name of ethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4-carboxylate (CID 102077669) is ethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4-carboxylate.
What is the SMILES notation for ethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4-carboxylate?
The canonical SMILES for ethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4-carboxylate is CCC/C=C1\OC(=O)c2cccc(C(=O)OCC)c21.
What is the InChIKey of ethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4-carboxylate?
The InChIKey is XPQZCVKWXHRFOM-XFXZXTDPSA-N. The full InChI is InChI=1S/C15H16O4/c1-3-5-9-12-13-10(14(16)18-4-2)7-6-8-11(13)15(17)19-12/h6-9H,3-5H2,1-2H3/b12-9-.
What are the key properties of ethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4-carboxylate?
ethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3Z)-3-butylidene-1-oxo-2-benzofuran-4-carboxylate is sourced from PubChem (CID 102077669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).