(E)-4-[6,7-dimethoxy-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]but-2-enal

C17H18F3NO4 — CID 44603626

IUPAC(E)-4-[6,7-dimethoxy-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]but-2-enal
SMILESCOc1cc2c(cc1OC)C(C/C=C/C=O)N(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C17H18F3NO4/c1-24-14-9-11-6-7-21(16(23)17(18,19)20)13(5-3-4-8-22)12(11)10-15(14)25-2/h3-4,8-10,13H,5-7H2,1-2H3/b4-3+
InChIKeyNIHIOOGMPWKDBD-ONEGZZNKSA-N
MW357.33 g/mol
LogP2.84
Rot. Bonds5

About (E)-4-[6,7-dimethoxy-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]but-2-enal

(E)-4-[6,7-dimethoxy-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]but-2-enal (PubChem CID 44603626) has the molecular formula C17H18F3NO4 and a molecular weight of 357.33 g/mol. Its IUPAC name is (E)-4-[6,7-dimethoxy-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]but-2-enal.

Molecular Properties

Compound Name(E)-4-[6,7-dimethoxy-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]but-2-enal
PubChem CID44603626
Molecular FormulaC17H18F3NO4
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Name(E)-4-[6,7-dimethoxy-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]but-2-enal
SMILESCOc1cc2c(cc1OC)C(C/C=C/C=O)N(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C17H18F3NO4/c1-24-14-9-11-6-7-21(16(23)17(18,19)20)13(5-3-4-8-22)12(11)10-15(14)25-2/h3-4,8-10,13H,5-7H2,1-2H3/b4-3+
InChIKeyNIHIOOGMPWKDBD-ONEGZZNKSA-N
XLogP2.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(2,2-dimethoxyethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 101215621
1-[6,7-dimethoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 10788438
1-[(1R)-1-[(2-ethynyl-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 102030479
2-[6,7-dimethoxy-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetaldehyde
CID 75153778
1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 7096253
ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
2-[2-(2-cyclopentylideneacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 167836842
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
methyl 4-[[2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 5008618
2-[(1S)-2-(4-carbamoylbenzoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 125150003
prop-2-enyl (1S)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;prop-2-enyl (1R)-6,7-dimethoxy-1-(2-oxobut-3-enyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;sulfane
CID 161386533
2-[2-(cyclooctanecarbonyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 120538376

Frequently Asked Questions

What is the IUPAC name of (E)-4-[6,7-dimethoxy-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]but-2-enal?
The IUPAC name of (E)-4-[6,7-dimethoxy-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]but-2-enal (CID 44603626) is (E)-4-[6,7-dimethoxy-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]but-2-enal.
What is the SMILES notation for (E)-4-[6,7-dimethoxy-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]but-2-enal?
The canonical SMILES for (E)-4-[6,7-dimethoxy-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]but-2-enal is COc1cc2c(cc1OC)C(C/C=C/C=O)N(C(=O)C(F)(F)F)CC2.
What is the InChIKey of (E)-4-[6,7-dimethoxy-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]but-2-enal?
The InChIKey is NIHIOOGMPWKDBD-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H18F3NO4/c1-24-14-9-11-6-7-21(16(23)17(18,19)20)13(5-3-4-8-22)12(11)10-15(14)25-2/h3-4,8-10,13H,5-7H2,1-2H3/b4-3+.
What are the key properties of (E)-4-[6,7-dimethoxy-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]but-2-enal?
(E)-4-[6,7-dimethoxy-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]but-2-enal has a molecular weight of 357.33 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[6,7-dimethoxy-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]but-2-enal is sourced from PubChem (CID 44603626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).