(3Z)-3-butylidene-5-(oxan-4-yloxy)-2-benzofuran-1-one

C17H20O4 — CID 172554451

IUPAC(3Z)-3-butylidene-5-(oxan-4-yloxy)-2-benzofuran-1-one
SMILESCCC/C=C1\OC(=O)c2ccc(OC3CCOCC3)cc21
InChIInChI=1S/C17H20O4/c1-2-3-4-16-15-11-13(5-6-14(15)17(18)21-16)20-12-7-9-19-10-8-12/h4-6,11-12H,2-3,7-10H2,1H3/b16-4-
InChIKeySPOHUTZAKHBGRG-XRVIQIRUSA-N
MW288.34 g/mol
LogP3.56
Rot. Bonds4

About (3Z)-3-butylidene-5-(oxan-4-yloxy)-2-benzofuran-1-one

(3Z)-3-butylidene-5-(oxan-4-yloxy)-2-benzofuran-1-one (PubChem CID 172554451) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (3Z)-3-butylidene-5-(oxan-4-yloxy)-2-benzofuran-1-one.

Molecular Properties

Compound Name(3Z)-3-butylidene-5-(oxan-4-yloxy)-2-benzofuran-1-one
PubChem CID172554451
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(3Z)-3-butylidene-5-(oxan-4-yloxy)-2-benzofuran-1-one
SMILESCCC/C=C1\OC(=O)c2ccc(OC3CCOCC3)cc21
InChIInChI=1S/C17H20O4/c1-2-3-4-16-15-11-13(5-6-14(15)17(18)21-16)20-12-7-9-19-10-8-12/h4-6,11-12H,2-3,7-10H2,1H3/b16-4-
InChIKeySPOHUTZAKHBGRG-XRVIQIRUSA-N
XLogP3.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-butylidene-5-(oxan-4-yloxy)-2-benzofuran-1-one?
The IUPAC name of (3Z)-3-butylidene-5-(oxan-4-yloxy)-2-benzofuran-1-one (CID 172554451) is (3Z)-3-butylidene-5-(oxan-4-yloxy)-2-benzofuran-1-one.
What is the SMILES notation for (3Z)-3-butylidene-5-(oxan-4-yloxy)-2-benzofuran-1-one?
The canonical SMILES for (3Z)-3-butylidene-5-(oxan-4-yloxy)-2-benzofuran-1-one is CCC/C=C1\OC(=O)c2ccc(OC3CCOCC3)cc21.
What is the InChIKey of (3Z)-3-butylidene-5-(oxan-4-yloxy)-2-benzofuran-1-one?
The InChIKey is SPOHUTZAKHBGRG-XRVIQIRUSA-N. The full InChI is InChI=1S/C17H20O4/c1-2-3-4-16-15-11-13(5-6-14(15)17(18)21-16)20-12-7-9-19-10-8-12/h4-6,11-12H,2-3,7-10H2,1H3/b16-4-.
What are the key properties of (3Z)-3-butylidene-5-(oxan-4-yloxy)-2-benzofuran-1-one?
(3Z)-3-butylidene-5-(oxan-4-yloxy)-2-benzofuran-1-one has a molecular weight of 288.34 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-butylidene-5-(oxan-4-yloxy)-2-benzofuran-1-one is sourced from PubChem (CID 172554451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).