(4E)-6,7-dimethoxy-4-[(4-methoxyphenyl)methylidene]-1H-isochromen-3-one

C19H18O5 — CID 793640

IUPAC(4E)-6,7-dimethoxy-4-[(4-methoxyphenyl)methylidene]-1H-isochromen-3-one
SMILESCOc1ccc(/C=C2/C(=O)OCc3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C19H18O5/c1-21-14-6-4-12(5-7-14)8-16-15-10-18(23-3)17(22-2)9-13(15)11-24-19(16)20/h4-10H,11H2,1-3H3/b16-8+
InChIKeySQFIEPRJZMJXRF-LZYBPNLTSA-N
MW326.35 g/mol
LogP3.31
Rot. Bonds4

About (4E)-6,7-dimethoxy-4-[(4-methoxyphenyl)methylidene]-1H-isochromen-3-one

(4E)-6,7-dimethoxy-4-[(4-methoxyphenyl)methylidene]-1H-isochromen-3-one (PubChem CID 793640) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is (4E)-6,7-dimethoxy-4-[(4-methoxyphenyl)methylidene]-1H-isochromen-3-one.

Molecular Properties

Compound Name(4E)-6,7-dimethoxy-4-[(4-methoxyphenyl)methylidene]-1H-isochromen-3-one
PubChem CID793640
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Name(4E)-6,7-dimethoxy-4-[(4-methoxyphenyl)methylidene]-1H-isochromen-3-one
SMILESCOc1ccc(/C=C2/C(=O)OCc3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C19H18O5/c1-21-14-6-4-12(5-7-14)8-16-15-10-18(23-3)17(22-2)9-13(15)11-24-19(16)20/h4-10H,11H2,1-3H3/b16-8+
InChIKeySQFIEPRJZMJXRF-LZYBPNLTSA-N
XLogP3.31
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-6,7-dimethoxy-4-[(4-methoxyphenyl)methylidene]-1H-isochromen-3-one?
The IUPAC name of (4E)-6,7-dimethoxy-4-[(4-methoxyphenyl)methylidene]-1H-isochromen-3-one (CID 793640) is (4E)-6,7-dimethoxy-4-[(4-methoxyphenyl)methylidene]-1H-isochromen-3-one.
What is the SMILES notation for (4E)-6,7-dimethoxy-4-[(4-methoxyphenyl)methylidene]-1H-isochromen-3-one?
The canonical SMILES for (4E)-6,7-dimethoxy-4-[(4-methoxyphenyl)methylidene]-1H-isochromen-3-one is COc1ccc(/C=C2/C(=O)OCc3cc(OC)c(OC)cc32)cc1.
What is the InChIKey of (4E)-6,7-dimethoxy-4-[(4-methoxyphenyl)methylidene]-1H-isochromen-3-one?
The InChIKey is SQFIEPRJZMJXRF-LZYBPNLTSA-N. The full InChI is InChI=1S/C19H18O5/c1-21-14-6-4-12(5-7-14)8-16-15-10-18(23-3)17(22-2)9-13(15)11-24-19(16)20/h4-10H,11H2,1-3H3/b16-8+.
What are the key properties of (4E)-6,7-dimethoxy-4-[(4-methoxyphenyl)methylidene]-1H-isochromen-3-one?
(4E)-6,7-dimethoxy-4-[(4-methoxyphenyl)methylidene]-1H-isochromen-3-one has a molecular weight of 326.35 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-6,7-dimethoxy-4-[(4-methoxyphenyl)methylidene]-1H-isochromen-3-one is sourced from PubChem (CID 793640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).