(2E,4E)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one

C23H25NO3 — CID 24685628

IUPAC(2E,4E)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CCc2cc(OC)c(OC)cc2C1c1ccccc1
InChIInChI=1S/C23H25NO3/c1-4-5-7-12-22(25)24-14-13-18-15-20(26-2)21(27-3)16-19(18)23(24)17-10-8-6-9-11-17/h4-12,15-16,23H,13-14H2,1-3H3/b5-4+,12-7+
InChIKeyFIINZNRYQRFXOE-RKEQOFPCSA-N
MW363.46 g/mol
LogP4.31
Rot. Bonds5

About (2E,4E)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one

(2E,4E)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one (PubChem CID 24685628) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is (2E,4E)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one
PubChem CID24685628
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name(2E,4E)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one
SMILESC/C=C/C=C/C(=O)N1CCc2cc(OC)c(OC)cc2C1c1ccccc1
InChIInChI=1S/C23H25NO3/c1-4-5-7-12-22(25)24-14-13-18-15-20(26-2)21(27-3)16-19(18)23(24)17-10-8-6-9-11-17/h4-12,15-16,23H,13-14H2,1-3H3/b5-4+,12-7+
InChIKeyFIINZNRYQRFXOE-RKEQOFPCSA-N
XLogP4.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
(E)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-thiophen-2-ylprop-2-en-1-one
CID 42905413
(E)-1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 26900276
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-methylsulfonylmethanone
CID 7045475
[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 92773311
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylsulfanylpropan-1-one
CID 112793788
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442879
1-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-phenoxyethanone
CID 2442883
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698
(3,5-dichlorophenyl)-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92772007
(1R)-N-cyclopropyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 7945218

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one?
The IUPAC name of (2E,4E)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one (CID 24685628) is (2E,4E)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one is C/C=C/C=C/C(=O)N1CCc2cc(OC)c(OC)cc2C1c1ccccc1.
What is the InChIKey of (2E,4E)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one?
The InChIKey is FIINZNRYQRFXOE-RKEQOFPCSA-N. The full InChI is InChI=1S/C23H25NO3/c1-4-5-7-12-22(25)24-14-13-18-15-20(26-2)21(27-3)16-19(18)23(24)17-10-8-6-9-11-17/h4-12,15-16,23H,13-14H2,1-3H3/b5-4+,12-7+.
What are the key properties of (2E,4E)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one?
(2E,4E)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one has a molecular weight of 363.46 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)hexa-2,4-dien-1-one is sourced from PubChem (CID 24685628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).