1-(4-ethoxyphenyl)-6,7-dimethoxy-2-phenyl-1,4-dihydroisoquinolin-3-one

C25H25NO4 — CID 2871784

IUPAC1-(4-ethoxyphenyl)-6,7-dimethoxy-2-phenyl-1,4-dihydroisoquinolin-3-one
SMILESCCOc1ccc(C2c3cc(OC)c(OC)cc3CC(=O)N2c2ccccc2)cc1
InChIInChI=1S/C25H25NO4/c1-4-30-20-12-10-17(11-13-20)25-21-16-23(29-3)22(28-2)14-18(21)15-24(27)26(25)19-8-6-5-7-9-19/h5-14,16,25H,4,15H2,1-3H3
InChIKeyFTCHLQWNMRVQAC-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.78
Rot. Bonds6

About 1-(4-ethoxyphenyl)-6,7-dimethoxy-2-phenyl-1,4-dihydroisoquinolin-3-one

1-(4-ethoxyphenyl)-6,7-dimethoxy-2-phenyl-1,4-dihydroisoquinolin-3-one (PubChem CID 2871784) has the molecular formula C25H25NO4 and a molecular weight of 403.48 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-6,7-dimethoxy-2-phenyl-1,4-dihydroisoquinolin-3-one.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-6,7-dimethoxy-2-phenyl-1,4-dihydroisoquinolin-3-one
PubChem CID2871784
Molecular FormulaC25H25NO4
Molecular Weight403.48 g/mol
Exact Mass403.18
IUPAC Name1-(4-ethoxyphenyl)-6,7-dimethoxy-2-phenyl-1,4-dihydroisoquinolin-3-one
SMILESCCOc1ccc(C2c3cc(OC)c(OC)cc3CC(=O)N2c2ccccc2)cc1
InChIInChI=1S/C25H25NO4/c1-4-30-20-12-10-17(11-13-20)25-21-16-23(29-3)22(28-2)14-18(21)15-24(27)26(25)19-8-6-5-7-9-19/h5-14,16,25H,4,15H2,1-3H3
InChIKeyFTCHLQWNMRVQAC-UHFFFAOYSA-N
XLogP4.78
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-6,7-dimethoxy-2-phenyl-1,4-dihydroisoquinolin-3-one?
The IUPAC name of 1-(4-ethoxyphenyl)-6,7-dimethoxy-2-phenyl-1,4-dihydroisoquinolin-3-one (CID 2871784) is 1-(4-ethoxyphenyl)-6,7-dimethoxy-2-phenyl-1,4-dihydroisoquinolin-3-one.
What is the SMILES notation for 1-(4-ethoxyphenyl)-6,7-dimethoxy-2-phenyl-1,4-dihydroisoquinolin-3-one?
The canonical SMILES for 1-(4-ethoxyphenyl)-6,7-dimethoxy-2-phenyl-1,4-dihydroisoquinolin-3-one is CCOc1ccc(C2c3cc(OC)c(OC)cc3CC(=O)N2c2ccccc2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-6,7-dimethoxy-2-phenyl-1,4-dihydroisoquinolin-3-one?
The InChIKey is FTCHLQWNMRVQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4/c1-4-30-20-12-10-17(11-13-20)25-21-16-23(29-3)22(28-2)14-18(21)15-24(27)26(25)19-8-6-5-7-9-19/h5-14,16,25H,4,15H2,1-3H3.
What are the key properties of 1-(4-ethoxyphenyl)-6,7-dimethoxy-2-phenyl-1,4-dihydroisoquinolin-3-one?
1-(4-ethoxyphenyl)-6,7-dimethoxy-2-phenyl-1,4-dihydroisoquinolin-3-one has a molecular weight of 403.48 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-6,7-dimethoxy-2-phenyl-1,4-dihydroisoquinolin-3-one is sourced from PubChem (CID 2871784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).