(3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one

C20H18O4 — CID 750855

IUPAC(3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2=C/C(=C\c3ccc(C)c(OC)c3)C(=O)O2)cc1
InChIInChI=1S/C20H18O4/c1-13-4-5-14(11-18(13)23-3)10-16-12-19(24-20(16)21)15-6-8-17(22-2)9-7-15/h4-12H,1-3H3/b16-10+
InChIKeyAKCGYADDWCBLSA-MHWRWJLKSA-N
MW322.36 g/mol
LogP3.99
Rot. Bonds4

About (3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one

(3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one (PubChem CID 750855) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is (3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one.

Molecular Properties

Compound Name(3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
PubChem CID750855
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name(3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2=C/C(=C\c3ccc(C)c(OC)c3)C(=O)O2)cc1
InChIInChI=1S/C20H18O4/c1-13-4-5-14(11-18(13)23-3)10-16-12-19(24-20(16)21)15-6-8-17(22-2)9-7-15/h4-12H,1-3H3/b16-10+
InChIKeyAKCGYADDWCBLSA-MHWRWJLKSA-N
XLogP3.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.99
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

3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 3123618
(3Z)-5-(4-bromophenyl)-3-[(3-methoxy-4-methylphenyl)methylidene]furan-2-one
CID 2256990
(3E)-5-(2,4-dimethoxyphenyl)-3-[(3-methoxy-4-methylphenyl)methylidene]furan-2-one
CID 1109958
5-(4-methoxyphenyl)-3-[(4-methoxyphenyl)methylidene]furan-2-one
CID 3120316
3-[(3,4-dimethoxyphenyl)methylidene]-5-(3,4-dimethylphenyl)furan-2-one
CID 809096
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 1111705
3-[(2,5-dimethoxyphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 2860642
(3Z)-5-(3,4-dimethylphenyl)-3-[(3,4,5-trimethoxyphenyl)methylidene]furan-2-one
CID 5441770
5-(4-methoxyphenyl)-3-(pyridin-4-ylmethylidene)furan-2-one
CID 795137
3-[(4-ethoxyphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one
CID 3114214
(3Z)-3-[(4-methoxy-2-methylphenyl)methylidene]-5-(4-methylphenyl)furan-2-one
CID 2263582
3-[(4-methoxyphenyl)methylidene]-5-(4-propan-2-ylphenyl)furan-2-one
CID 809070

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one?
The IUPAC name of (3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one (CID 750855) is (3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one.
What is the SMILES notation for (3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one?
The canonical SMILES for (3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one is COc1ccc(C2=C/C(=C\c3ccc(C)c(OC)c3)C(=O)O2)cc1.
What is the InChIKey of (3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one?
The InChIKey is AKCGYADDWCBLSA-MHWRWJLKSA-N. The full InChI is InChI=1S/C20H18O4/c1-13-4-5-14(11-18(13)23-3)10-16-12-19(24-20(16)21)15-6-8-17(22-2)9-7-15/h4-12H,1-3H3/b16-10+.
What are the key properties of (3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one?
(3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one has a molecular weight of 322.36 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(3-methoxy-4-methylphenyl)methylidene]-5-(4-methoxyphenyl)furan-2-one is sourced from PubChem (CID 750855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).