3-(2-ethenyl-4,5-dimethoxyphenyl)-7,8-dimethoxy-2-prop-2-enylisoquinolin-1-one

C24H25NO5 — CID 66546998

IUPAC3-(2-ethenyl-4,5-dimethoxyphenyl)-7,8-dimethoxy-2-prop-2-enylisoquinolin-1-one
SMILESC=CCn1c(-c2cc(OC)c(OC)cc2C=C)cc2ccc(OC)c(OC)c2c1=O
InChIInChI=1S/C24H25NO5/c1-7-11-25-18(17-14-21(29-5)20(28-4)13-15(17)8-2)12-16-9-10-19(27-3)23(30-6)22(16)24(25)26/h7-10,12-14H,1-2,11H2,3-6H3
InChIKeyBFBYVDALSVGRST-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.53
Rot. Bonds8

About 3-(2-ethenyl-4,5-dimethoxyphenyl)-7,8-dimethoxy-2-prop-2-enylisoquinolin-1-one

3-(2-ethenyl-4,5-dimethoxyphenyl)-7,8-dimethoxy-2-prop-2-enylisoquinolin-1-one (PubChem CID 66546998) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is 3-(2-ethenyl-4,5-dimethoxyphenyl)-7,8-dimethoxy-2-prop-2-enylisoquinolin-1-one.

Molecular Properties

Compound Name3-(2-ethenyl-4,5-dimethoxyphenyl)-7,8-dimethoxy-2-prop-2-enylisoquinolin-1-one
PubChem CID66546998
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name3-(2-ethenyl-4,5-dimethoxyphenyl)-7,8-dimethoxy-2-prop-2-enylisoquinolin-1-one
SMILESC=CCn1c(-c2cc(OC)c(OC)cc2C=C)cc2ccc(OC)c(OC)c2c1=O
InChIInChI=1S/C24H25NO5/c1-7-11-25-18(17-14-21(29-5)20(28-4)13-15(17)8-2)12-16-9-10-19(27-3)23(30-6)22(16)24(25)26/h7-10,12-14H,1-2,11H2,3-6H3
InChIKeyBFBYVDALSVGRST-UHFFFAOYSA-N
XLogP4.53
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethenyl-4,5-dimethoxyphenyl)-7,8-dimethoxy-2-prop-2-enylisoquinolin-1-one?
The IUPAC name of 3-(2-ethenyl-4,5-dimethoxyphenyl)-7,8-dimethoxy-2-prop-2-enylisoquinolin-1-one (CID 66546998) is 3-(2-ethenyl-4,5-dimethoxyphenyl)-7,8-dimethoxy-2-prop-2-enylisoquinolin-1-one.
What is the SMILES notation for 3-(2-ethenyl-4,5-dimethoxyphenyl)-7,8-dimethoxy-2-prop-2-enylisoquinolin-1-one?
The canonical SMILES for 3-(2-ethenyl-4,5-dimethoxyphenyl)-7,8-dimethoxy-2-prop-2-enylisoquinolin-1-one is C=CCn1c(-c2cc(OC)c(OC)cc2C=C)cc2ccc(OC)c(OC)c2c1=O.
What is the InChIKey of 3-(2-ethenyl-4,5-dimethoxyphenyl)-7,8-dimethoxy-2-prop-2-enylisoquinolin-1-one?
The InChIKey is BFBYVDALSVGRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5/c1-7-11-25-18(17-14-21(29-5)20(28-4)13-15(17)8-2)12-16-9-10-19(27-3)23(30-6)22(16)24(25)26/h7-10,12-14H,1-2,11H2,3-6H3.
What are the key properties of 3-(2-ethenyl-4,5-dimethoxyphenyl)-7,8-dimethoxy-2-prop-2-enylisoquinolin-1-one?
3-(2-ethenyl-4,5-dimethoxyphenyl)-7,8-dimethoxy-2-prop-2-enylisoquinolin-1-one has a molecular weight of 407.47 g/mol, XLogP of 4.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethenyl-4,5-dimethoxyphenyl)-7,8-dimethoxy-2-prop-2-enylisoquinolin-1-one is sourced from PubChem (CID 66546998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).