(3Z)-5-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylidene)furan-2-one

C18H15NO4 — CID 5407596

IUPAC(3Z)-5-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylidene)furan-2-one
SMILESCOc1ccc(C2=C/C(=C/c3cccnc3)C(=O)O2)cc1OC
InChIInChI=1S/C18H15NO4/c1-21-15-6-5-13(9-17(15)22-2)16-10-14(18(20)23-16)8-12-4-3-7-19-11-12/h3-11H,1-2H3/b14-8-
InChIKeyAVJRIQKEHHLDBR-ZSOIEALJSA-N
MW309.32 g/mol
LogP3.08
Rot. Bonds4

About (3Z)-5-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylidene)furan-2-one

(3Z)-5-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylidene)furan-2-one (PubChem CID 5407596) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is (3Z)-5-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylidene)furan-2-one.

Molecular Properties

Compound Name(3Z)-5-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylidene)furan-2-one
PubChem CID5407596
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Name(3Z)-5-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylidene)furan-2-one
SMILESCOc1ccc(C2=C/C(=C/c3cccnc3)C(=O)O2)cc1OC
InChIInChI=1S/C18H15NO4/c1-21-15-6-5-13(9-17(15)22-2)16-10-14(18(20)23-16)8-12-4-3-7-19-11-12/h3-11H,1-2H3/b14-8-
InChIKeyAVJRIQKEHHLDBR-ZSOIEALJSA-N
XLogP3.08
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3Z)-5-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylidene)furan-2-one?
The IUPAC name of (3Z)-5-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylidene)furan-2-one (CID 5407596) is (3Z)-5-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylidene)furan-2-one.
What is the SMILES notation for (3Z)-5-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylidene)furan-2-one?
The canonical SMILES for (3Z)-5-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylidene)furan-2-one is COc1ccc(C2=C/C(=C/c3cccnc3)C(=O)O2)cc1OC.
What is the InChIKey of (3Z)-5-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylidene)furan-2-one?
The InChIKey is AVJRIQKEHHLDBR-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H15NO4/c1-21-15-6-5-13(9-17(15)22-2)16-10-14(18(20)23-16)8-12-4-3-7-19-11-12/h3-11H,1-2H3/b14-8-.
What are the key properties of (3Z)-5-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylidene)furan-2-one?
(3Z)-5-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylidene)furan-2-one has a molecular weight of 309.32 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(3,4-dimethoxyphenyl)-3-(pyridin-3-ylmethylidene)furan-2-one is sourced from PubChem (CID 5407596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).