(2Z)-2-[(2-butoxyphenyl)methylidene]-5-methyl-1-benzofuran-3-one

C20H20O3 — CID 18823569

IUPAC(2Z)-2-[(2-butoxyphenyl)methylidene]-5-methyl-1-benzofuran-3-one
SMILESCCCCOc1ccccc1/C=C1\Oc2ccc(C)cc2C1=O
InChIInChI=1S/C20H20O3/c1-3-4-11-22-17-8-6-5-7-15(17)13-19-20(21)16-12-14(2)9-10-18(16)23-19/h5-10,12-13H,3-4,11H2,1-2H3/b19-13-
InChIKeyALSCKUAJMIKYGV-UYRXBGFRSA-N
MW308.38 g/mol
LogP4.79
Rot. Bonds5

About (2Z)-2-[(2-butoxyphenyl)methylidene]-5-methyl-1-benzofuran-3-one

(2Z)-2-[(2-butoxyphenyl)methylidene]-5-methyl-1-benzofuran-3-one (PubChem CID 18823569) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2Z)-2-[(2-butoxyphenyl)methylidene]-5-methyl-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-[(2-butoxyphenyl)methylidene]-5-methyl-1-benzofuran-3-one
PubChem CID18823569
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name(2Z)-2-[(2-butoxyphenyl)methylidene]-5-methyl-1-benzofuran-3-one
SMILESCCCCOc1ccccc1/C=C1\Oc2ccc(C)cc2C1=O
InChIInChI=1S/C20H20O3/c1-3-4-11-22-17-8-6-5-7-15(17)13-19-20(21)16-12-14(2)9-10-18(16)23-19/h5-10,12-13H,3-4,11H2,1-2H3/b19-13-
InChIKeyALSCKUAJMIKYGV-UYRXBGFRSA-N
XLogP4.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2-butoxyphenyl)methylidene]-5-methyl-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-[(2-butoxyphenyl)methylidene]-5-methyl-1-benzofuran-3-one (CID 18823569) is (2Z)-2-[(2-butoxyphenyl)methylidene]-5-methyl-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-[(2-butoxyphenyl)methylidene]-5-methyl-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-[(2-butoxyphenyl)methylidene]-5-methyl-1-benzofuran-3-one is CCCCOc1ccccc1/C=C1\Oc2ccc(C)cc2C1=O.
What is the InChIKey of (2Z)-2-[(2-butoxyphenyl)methylidene]-5-methyl-1-benzofuran-3-one?
The InChIKey is ALSCKUAJMIKYGV-UYRXBGFRSA-N. The full InChI is InChI=1S/C20H20O3/c1-3-4-11-22-17-8-6-5-7-15(17)13-19-20(21)16-12-14(2)9-10-18(16)23-19/h5-10,12-13H,3-4,11H2,1-2H3/b19-13-.
What are the key properties of (2Z)-2-[(2-butoxyphenyl)methylidene]-5-methyl-1-benzofuran-3-one?
(2Z)-2-[(2-butoxyphenyl)methylidene]-5-methyl-1-benzofuran-3-one has a molecular weight of 308.38 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2-butoxyphenyl)methylidene]-5-methyl-1-benzofuran-3-one is sourced from PubChem (CID 18823569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).