4-benzylidene-6,7-dimethoxy-1H-isochromen-3-one

C18H16O4 — CID 766341

IUPAC4-benzylidene-6,7-dimethoxy-1H-isochromen-3-one
SMILESCOc1cc2c(cc1OC)C(=Cc1ccccc1)C(=O)OC2
InChIInChI=1S/C18H16O4/c1-20-16-9-13-11-22-18(19)15(14(13)10-17(16)21-2)8-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyWDQGZEVWJBJNIE-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.30
Rot. Bonds3

About 4-benzylidene-6,7-dimethoxy-1H-isochromen-3-one

4-benzylidene-6,7-dimethoxy-1H-isochromen-3-one (PubChem CID 766341) has the molecular formula C18H16O4 and a molecular weight of 296.32 g/mol. Its IUPAC name is 4-benzylidene-6,7-dimethoxy-1H-isochromen-3-one.

Molecular Properties

Compound Name4-benzylidene-6,7-dimethoxy-1H-isochromen-3-one
PubChem CID766341
Molecular FormulaC18H16O4
Molecular Weight296.32 g/mol
Exact Mass296.10
IUPAC Name4-benzylidene-6,7-dimethoxy-1H-isochromen-3-one
SMILESCOc1cc2c(cc1OC)C(=Cc1ccccc1)C(=O)OC2
InChIInChI=1S/C18H16O4/c1-20-16-9-13-11-22-18(19)15(14(13)10-17(16)21-2)8-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyWDQGZEVWJBJNIE-UHFFFAOYSA-N
XLogP3.30
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromophenyl)methylidene]-6,7-dimethoxy-1H-isochromen-3-one
CID 3705738
(2E)-2-benzylidene-6,7-dimethoxy-3,4-dihydronaphthalen-1-one
CID 5468133
(4E)-4-[(3-hydroxyphenyl)methylidene]-1H-isochromen-3-one
CID 10890382
(4Z)-4-(methoxymethylidene)-1H-isochromen-3-one
CID 176896328
(3Z)-3-benzylidene-8-hydroxy-7-methoxy-1H-isochromen-4-one
CID 53339390
5-ethenyl-7-methoxy-3H-2-benzofuran-1-one
CID 66643933
4-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-oxazolidin-2-one
CID 71376032
2,3,6,7-tetramethoxy-9,10-dihydrophenanthrene
CID 848565
6,7-dimethoxy-1-(2-phenylethenyl)-3,4-dihydroisoquinoline
CID 54003250
2,3-dimethoxy-9,10-dihydrophenanthrene-9-carboxylic acid
CID 70535600
(4Z)-4-(furan-2-ylmethylidene)-1H-isochromen-3-one
CID 11053341
3-benzylidene-1-(methoxymethoxy)-4-[(3,4,5-trimethoxyphenyl)methylidene]pyrrolidine-2,5-dione
CID 54497717

Frequently Asked Questions

What is the IUPAC name of 4-benzylidene-6,7-dimethoxy-1H-isochromen-3-one?
The IUPAC name of 4-benzylidene-6,7-dimethoxy-1H-isochromen-3-one (CID 766341) is 4-benzylidene-6,7-dimethoxy-1H-isochromen-3-one.
What is the SMILES notation for 4-benzylidene-6,7-dimethoxy-1H-isochromen-3-one?
The canonical SMILES for 4-benzylidene-6,7-dimethoxy-1H-isochromen-3-one is COc1cc2c(cc1OC)C(=Cc1ccccc1)C(=O)OC2.
What is the InChIKey of 4-benzylidene-6,7-dimethoxy-1H-isochromen-3-one?
The InChIKey is WDQGZEVWJBJNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4/c1-20-16-9-13-11-22-18(19)15(14(13)10-17(16)21-2)8-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3.
What are the key properties of 4-benzylidene-6,7-dimethoxy-1H-isochromen-3-one?
4-benzylidene-6,7-dimethoxy-1H-isochromen-3-one has a molecular weight of 296.32 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylidene-6,7-dimethoxy-1H-isochromen-3-one is sourced from PubChem (CID 766341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).