1-[(1E)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-yl]ethanone

C22H25NO5 — CID 6186038

IUPAC1-[(1E)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-yl]ethanone
SMILESCOc1ccc(/C=C2\c3cc(OC)c(OC)cc3CCN2C(C)=O)cc1OC
InChIInChI=1S/C22H25NO5/c1-14(24)23-9-8-16-12-21(27-4)22(28-5)13-17(16)18(23)10-15-6-7-19(25-2)20(11-15)26-3/h6-7,10-13H,8-9H2,1-5H3/b18-10+
InChIKeyUKWPGQNUELVLGE-VCHYOVAHSA-N
MW383.44 g/mol
LogP3.62
Rot. Bonds5

About 1-[(1E)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-yl]ethanone

1-[(1E)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-yl]ethanone (PubChem CID 6186038) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 1-[(1E)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1E)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-yl]ethanone
PubChem CID6186038
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name1-[(1E)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-yl]ethanone
SMILESCOc1ccc(/C=C2\c3cc(OC)c(OC)cc3CCN2C(C)=O)cc1OC
InChIInChI=1S/C22H25NO5/c1-14(24)23-9-8-16-12-21(27-4)22(28-5)13-17(16)18(23)10-15-6-7-19(25-2)20(11-15)26-3/h6-7,10-13H,8-9H2,1-5H3/b18-10+
InChIKeyUKWPGQNUELVLGE-VCHYOVAHSA-N
XLogP3.62
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1E)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-yl]ethanone?
The IUPAC name of 1-[(1E)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-yl]ethanone (CID 6186038) is 1-[(1E)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[(1E)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[(1E)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-yl]ethanone is COc1ccc(/C=C2\c3cc(OC)c(OC)cc3CCN2C(C)=O)cc1OC.
What is the InChIKey of 1-[(1E)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-yl]ethanone?
The InChIKey is UKWPGQNUELVLGE-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H25NO5/c1-14(24)23-9-8-16-12-21(27-4)22(28-5)13-17(16)18(23)10-15-6-7-19(25-2)20(11-15)26-3/h6-7,10-13H,8-9H2,1-5H3/b18-10+.
What are the key properties of 1-[(1E)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-yl]ethanone?
1-[(1E)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-yl]ethanone has a molecular weight of 383.44 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1E)-1-[(3,4-dimethoxyphenyl)methylidene]-6,7-dimethoxy-3,4-dihydroisoquinolin-2-yl]ethanone is sourced from PubChem (CID 6186038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).