(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(3,4-dimethylphenyl)furan-2-one

C20H16O4 — CID 5455822

IUPAC(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(3,4-dimethylphenyl)furan-2-one
SMILESCc1ccc(C2=C/C(=C/c3ccc4c(c3)OCO4)C(=O)O2)cc1C
InChIInChI=1S/C20H16O4/c1-12-3-5-15(7-13(12)2)18-10-16(20(21)24-18)8-14-4-6-17-19(9-14)23-11-22-17/h3-10H,11H2,1-2H3/b16-8-
InChIKeyIODFFTRDKAVKRZ-PXNMLYILSA-N
MW320.34 g/mol
LogP4.01
Rot. Bonds2

About (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(3,4-dimethylphenyl)furan-2-one

(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(3,4-dimethylphenyl)furan-2-one (PubChem CID 5455822) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(3,4-dimethylphenyl)furan-2-one.

Molecular Properties

Compound Name(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(3,4-dimethylphenyl)furan-2-one
PubChem CID5455822
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Name(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(3,4-dimethylphenyl)furan-2-one
SMILESCc1ccc(C2=C/C(=C/c3ccc4c(c3)OCO4)C(=O)O2)cc1C
InChIInChI=1S/C20H16O4/c1-12-3-5-15(7-13(12)2)18-10-16(20(21)24-18)8-14-4-6-17-19(9-14)23-11-22-17/h3-10H,11H2,1-2H3/b16-8-
InChIKeyIODFFTRDKAVKRZ-PXNMLYILSA-N
XLogP4.01
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 54.01
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

(3E)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(4-phenylphenyl)furan-2-one
CID 10861529
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(2,5-dimethylphenyl)furan-2-one
CID 2190362
3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one
CID 809096
4-(1,3-benzodioxol-5-ylmethylidene)-2-(3,4-dimethylphenyl)-1,3-oxazol-5-one
CID 4262125
(3Z)-5-(3,4-dimethylphenyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
CID 5441770
methyl 4-[(E)-[5-(3,4-dimethylphenyl)-2-oxofuran-3-ylidene]methyl]benzoate
CID 126059801
(3E)-5-(3,4-dimethylphenyl)-3-[(4-phenylmethoxyphenyl)methylidene]furan-2-one
CID 126062019
(3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 750855
(3Z)-5-(4-bromophenyl)-3-[(3-methoxy-4-methylphenyl)methylidene]furan-2-one
CID 2256990
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-methylthiophen-2-one
CID 6300693
(3E)-3-[(4-methyl-3-nitrophenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 2263986
3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 3123618

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(3,4-dimethylphenyl)furan-2-one?
The IUPAC name of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(3,4-dimethylphenyl)furan-2-one (CID 5455822) is (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(3,4-dimethylphenyl)furan-2-one.
What is the SMILES notation for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(3,4-dimethylphenyl)furan-2-one?
The canonical SMILES for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(3,4-dimethylphenyl)furan-2-one is Cc1ccc(C2=C/C(=C/c3ccc4c(c3)OCO4)C(=O)O2)cc1C.
What is the InChIKey of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(3,4-dimethylphenyl)furan-2-one?
The InChIKey is IODFFTRDKAVKRZ-PXNMLYILSA-N. The full InChI is InChI=1S/C20H16O4/c1-12-3-5-15(7-13(12)2)18-10-16(20(21)24-18)8-14-4-6-17-19(9-14)23-11-22-17/h3-10H,11H2,1-2H3/b16-8-.
What are the key properties of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(3,4-dimethylphenyl)furan-2-one?
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(3,4-dimethylphenyl)furan-2-one has a molecular weight of 320.34 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-5-(3,4-dimethylphenyl)furan-2-one is sourced from PubChem (CID 5455822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).