(3Z)-3-[(4-butoxyphenyl)methylidene]-5-phenylfuran-2-one

C21H20O3 — CID 2277451

IUPAC(3Z)-3-[(4-butoxyphenyl)methylidene]-5-phenylfuran-2-one
SMILESCCCCOc1ccc(/C=C2/C=C(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C21H20O3/c1-2-3-13-23-19-11-9-16(10-12-19)14-18-15-20(24-21(18)22)17-7-5-4-6-8-17/h4-12,14-15H,2-3,13H2,1H3/b18-14-
InChIKeyPKQZEYOQWGOIQG-JXAWBTAJSA-N
MW320.39 g/mol
LogP4.85
Rot. Bonds6

About (3Z)-3-[(4-butoxyphenyl)methylidene]-5-phenylfuran-2-one

(3Z)-3-[(4-butoxyphenyl)methylidene]-5-phenylfuran-2-one (PubChem CID 2277451) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is (3Z)-3-[(4-butoxyphenyl)methylidene]-5-phenylfuran-2-one.

Molecular Properties

Compound Name(3Z)-3-[(4-butoxyphenyl)methylidene]-5-phenylfuran-2-one
PubChem CID2277451
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name(3Z)-3-[(4-butoxyphenyl)methylidene]-5-phenylfuran-2-one
SMILESCCCCOc1ccc(/C=C2/C=C(c3ccccc3)OC2=O)cc1
InChIInChI=1S/C21H20O3/c1-2-3-13-23-19-11-9-16(10-12-19)14-18-15-20(24-21(18)22)17-7-5-4-6-8-17/h4-12,14-15H,2-3,13H2,1H3/b18-14-
InChIKeyPKQZEYOQWGOIQG-JXAWBTAJSA-N
XLogP4.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-ethoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 3120319
(3E)-3-[(4-ethoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 785278
5-phenyl-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one
CID 3664986
3-[(4-ethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 3123621
(3Z)-3-[[4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]methylidene]-5-phenylfuran-2-one
CID 11984182
3-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 3114214
5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]furan-2-one
CID 3120316
5-(4-fluorophenyl)-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one
CID 5140371
(3E)-3-[(4-fluorophenyl)methylidene]-5-phenylfuran-2-one
CID 5394659
4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
(3E)-5-(3,4-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one
CID 126062019
methyl 4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]benzoate
CID 94845332

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(4-butoxyphenyl)methylidene]-5-phenylfuran-2-one?
The IUPAC name of (3Z)-3-[(4-butoxyphenyl)methylidene]-5-phenylfuran-2-one (CID 2277451) is (3Z)-3-[(4-butoxyphenyl)methylidene]-5-phenylfuran-2-one.
What is the SMILES notation for (3Z)-3-[(4-butoxyphenyl)methylidene]-5-phenylfuran-2-one?
The canonical SMILES for (3Z)-3-[(4-butoxyphenyl)methylidene]-5-phenylfuran-2-one is CCCCOc1ccc(/C=C2/C=C(c3ccccc3)OC2=O)cc1.
What is the InChIKey of (3Z)-3-[(4-butoxyphenyl)methylidene]-5-phenylfuran-2-one?
The InChIKey is PKQZEYOQWGOIQG-JXAWBTAJSA-N. The full InChI is InChI=1S/C21H20O3/c1-2-3-13-23-19-11-9-16(10-12-19)14-18-15-20(24-21(18)22)17-7-5-4-6-8-17/h4-12,14-15H,2-3,13H2,1H3/b18-14-.
What are the key properties of (3Z)-3-[(4-butoxyphenyl)methylidene]-5-phenylfuran-2-one?
(3Z)-3-[(4-butoxyphenyl)methylidene]-5-phenylfuran-2-one has a molecular weight of 320.39 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-butoxyphenyl)methylidene]-5-phenylfuran-2-one is sourced from PubChem (CID 2277451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).