(2E)-3-[furan-2-yl(hydroxy)methyl]-2-(furan-2-ylmethylidene)-5,6-dimethoxy-3H-inden-1-one

C21H18O6 — CID 11667744

IUPAC(2E)-3-[furan-2-yl(hydroxy)methyl]-2-(furan-2-ylmethylidene)-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(C(O)c1ccco1)/C(=C\c1ccco1)C2=O
InChIInChI=1S/C21H18O6/c1-24-17-10-13-14(11-18(17)25-2)20(22)15(9-12-5-3-7-26-12)19(13)21(23)16-6-4-8-27-16/h3-11,19,21,23H,1-2H3/b15-9+
InChIKeyVBXQJMJVLXYLDI-OQLLNIDSSA-N
MW366.37 g/mol
LogP3.99
Rot. Bonds5

About (2E)-3-[furan-2-yl(hydroxy)methyl]-2-(furan-2-ylmethylidene)-5,6-dimethoxy-3H-inden-1-one

(2E)-3-[furan-2-yl(hydroxy)methyl]-2-(furan-2-ylmethylidene)-5,6-dimethoxy-3H-inden-1-one (PubChem CID 11667744) has the molecular formula C21H18O6 and a molecular weight of 366.37 g/mol. Its IUPAC name is (2E)-3-[furan-2-yl(hydroxy)methyl]-2-(furan-2-ylmethylidene)-5,6-dimethoxy-3H-inden-1-one.

Molecular Properties

Compound Name(2E)-3-[furan-2-yl(hydroxy)methyl]-2-(furan-2-ylmethylidene)-5,6-dimethoxy-3H-inden-1-one
PubChem CID11667744
Molecular FormulaC21H18O6
Molecular Weight366.37 g/mol
Exact Mass366.11
IUPAC Name(2E)-3-[furan-2-yl(hydroxy)methyl]-2-(furan-2-ylmethylidene)-5,6-dimethoxy-3H-inden-1-one
SMILESCOc1cc2c(cc1OC)C(C(O)c1ccco1)/C(=C\c1ccco1)C2=O
InChIInChI=1S/C21H18O6/c1-24-17-10-13-14(11-18(17)25-2)20(22)15(9-12-5-3-7-26-12)19(13)21(23)16-6-4-8-27-16/h3-11,19,21,23H,1-2H3/b15-9+
InChIKeyVBXQJMJVLXYLDI-OQLLNIDSSA-N
XLogP3.99
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-3-[furan-2-yl(hydroxy)methyl]-2-(furan-2-ylmethylidene)-5,6-dimethoxy-3H-inden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E)-3-[furan-2-yl(hydroxy)methyl]-2-(furan-2-ylmethylidene)-5,6-dimethoxy-3H-inden-1-one?
The IUPAC name of (2E)-3-[furan-2-yl(hydroxy)methyl]-2-(furan-2-ylmethylidene)-5,6-dimethoxy-3H-inden-1-one (CID 11667744) is (2E)-3-[furan-2-yl(hydroxy)methyl]-2-(furan-2-ylmethylidene)-5,6-dimethoxy-3H-inden-1-one.
What is the SMILES notation for (2E)-3-[furan-2-yl(hydroxy)methyl]-2-(furan-2-ylmethylidene)-5,6-dimethoxy-3H-inden-1-one?
The canonical SMILES for (2E)-3-[furan-2-yl(hydroxy)methyl]-2-(furan-2-ylmethylidene)-5,6-dimethoxy-3H-inden-1-one is COc1cc2c(cc1OC)C(C(O)c1ccco1)/C(=C\c1ccco1)C2=O.
What is the InChIKey of (2E)-3-[furan-2-yl(hydroxy)methyl]-2-(furan-2-ylmethylidene)-5,6-dimethoxy-3H-inden-1-one?
The InChIKey is VBXQJMJVLXYLDI-OQLLNIDSSA-N. The full InChI is InChI=1S/C21H18O6/c1-24-17-10-13-14(11-18(17)25-2)20(22)15(9-12-5-3-7-26-12)19(13)21(23)16-6-4-8-27-16/h3-11,19,21,23H,1-2H3/b15-9+.
What are the key properties of (2E)-3-[furan-2-yl(hydroxy)methyl]-2-(furan-2-ylmethylidene)-5,6-dimethoxy-3H-inden-1-one?
(2E)-3-[furan-2-yl(hydroxy)methyl]-2-(furan-2-ylmethylidene)-5,6-dimethoxy-3H-inden-1-one has a molecular weight of 366.37 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-[furan-2-yl(hydroxy)methyl]-2-(furan-2-ylmethylidene)-5,6-dimethoxy-3H-inden-1-one is sourced from PubChem (CID 11667744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).