(3E)-5-(4-methoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one

C17H14O4 — CID 750908

IUPAC(3E)-5-(4-methoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one
SMILESCOc1ccc(C2=C/C(=C\c3ccc(C)o3)C(=O)O2)cc1
InChIInChI=1S/C17H14O4/c1-11-3-6-15(20-11)9-13-10-16(21-17(13)18)12-4-7-14(19-2)8-5-12/h3-10H,1-2H3/b13-9+
InChIKeyWQKIHWRCLVCSCS-UKTHLTGXSA-N
MW282.30 g/mol
LogP3.58
Rot. Bonds3

About (3E)-5-(4-methoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one

(3E)-5-(4-methoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one (PubChem CID 750908) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (3E)-5-(4-methoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one.

Molecular Properties

Compound Name(3E)-5-(4-methoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one
PubChem CID750908
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name(3E)-5-(4-methoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one
SMILESCOc1ccc(C2=C/C(=C\c3ccc(C)o3)C(=O)O2)cc1
InChIInChI=1S/C17H14O4/c1-11-3-6-15(20-11)9-13-10-16(21-17(13)18)12-4-7-14(19-2)8-5-12/h3-10H,1-2H3/b13-9+
InChIKeyWQKIHWRCLVCSCS-UKTHLTGXSA-N
XLogP3.58
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.58
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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Frequently Asked Questions

What is the IUPAC name of (3E)-5-(4-methoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one?
The IUPAC name of (3E)-5-(4-methoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one (CID 750908) is (3E)-5-(4-methoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one.
What is the SMILES notation for (3E)-5-(4-methoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one?
The canonical SMILES for (3E)-5-(4-methoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one is COc1ccc(C2=C/C(=C\c3ccc(C)o3)C(=O)O2)cc1.
What is the InChIKey of (3E)-5-(4-methoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one?
The InChIKey is WQKIHWRCLVCSCS-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H14O4/c1-11-3-6-15(20-11)9-13-10-16(21-17(13)18)12-4-7-14(19-2)8-5-12/h3-10H,1-2H3/b13-9+.
What are the key properties of (3E)-5-(4-methoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one?
(3E)-5-(4-methoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one has a molecular weight of 282.30 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-(4-methoxyphenyl)-3-[(5-methylfuran-2-yl)methylidene]furan-2-one is sourced from PubChem (CID 750908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).