(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(4-phenylphenyl)furan-2-one

C24H16O4 — CID 10861529

IUPAC(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(4-phenylphenyl)furan-2-one
SMILESO=C1OC(c2ccc(-c3ccccc3)cc2)=C/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C24H16O4/c25-24-20(12-16-6-11-21-23(13-16)27-15-26-21)14-22(28-24)19-9-7-18(8-10-19)17-4-2-1-3-5-17/h1-14H,15H2/b20-12+
InChIKeyMPKPOVHGNKOVSB-UDWIEESQSA-N
MW368.39 g/mol
LogP5.06
Rot. Bonds3

About (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(4-phenylphenyl)furan-2-one

(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(4-phenylphenyl)furan-2-one (PubChem CID 10861529) has the molecular formula C24H16O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(4-phenylphenyl)furan-2-one.

Molecular Properties

Compound Name(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(4-phenylphenyl)furan-2-one
PubChem CID10861529
Molecular FormulaC24H16O4
Molecular Weight368.39 g/mol
Exact Mass368.10
IUPAC Name(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(4-phenylphenyl)furan-2-one
SMILESO=C1OC(c2ccc(-c3ccccc3)cc2)=C/C1=C\c1ccc2c(c1)OCO2
InChIInChI=1S/C24H16O4/c25-24-20(12-16-6-11-21-23(13-16)27-15-26-21)14-22(28-24)19-9-7-18(8-10-19)17-4-2-1-3-5-17/h1-14H,15H2/b20-12+
InChIKeyMPKPOVHGNKOVSB-UDWIEESQSA-N
XLogP5.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.39
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(3,4-dimethylphenyl)furan-2-one
CID 5455822
(3Z)-3-[[4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]methylidene]-5-phenylfuran-2-one
CID 11984182
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(2,5-dimethylphenyl)furan-2-one
CID 2190362
(3E)-3-[(4-fluorophenyl)methylidene]-5-phenylfuran-2-one
CID 5394659
3-[(4-nitrophenyl)methylidene]-5-(4-phenylphenyl)furan-2-one
CID 2936939
(3E)-3-[(3-phenoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 15483513
(3E)-3-(anthracen-9-ylmethylidene)-5-(4-phenylphenyl)furan-2-one
CID 11091173
(3Z)-3-[(2-hydroxyphenyl)methylidene]-5-phenylfuran-2-one
CID 6272528
3-(1,3-benzodioxol-5-ylmethylidene)-2-benzofuran-1-one
CID 71353553
(3E)-3-[(4-ethoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 785278
3-[(4-ethoxyphenyl)methylidene]-5-phenylfuran-2-one
CID 3120319
(4E)-4-(1,3,4,6-benzotetraoxocin-8-ylmethylidene)-2-phenyl-1,3-oxazol-5-one
CID 101165416

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(4-phenylphenyl)furan-2-one?
The IUPAC name of (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(4-phenylphenyl)furan-2-one (CID 10861529) is (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(4-phenylphenyl)furan-2-one.
What is the SMILES notation for (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(4-phenylphenyl)furan-2-one?
The canonical SMILES for (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(4-phenylphenyl)furan-2-one is O=C1OC(c2ccc(-c3ccccc3)cc2)=C/C1=C\c1ccc2c(c1)OCO2.
What is the InChIKey of (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(4-phenylphenyl)furan-2-one?
The InChIKey is MPKPOVHGNKOVSB-UDWIEESQSA-N. The full InChI is InChI=1S/C24H16O4/c25-24-20(12-16-6-11-21-23(13-16)27-15-26-21)14-22(28-24)19-9-7-18(8-10-19)17-4-2-1-3-5-17/h1-14H,15H2/b20-12+.
What are the key properties of (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(4-phenylphenyl)furan-2-one?
(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(4-phenylphenyl)furan-2-one has a molecular weight of 368.39 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(4-phenylphenyl)furan-2-one is sourced from PubChem (CID 10861529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).