1-[7-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

C18H16ClNO2 — CID 166130044

IUPAC1-[7-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(Oc3cccc(Cl)c3)cc2C1
InChIInChI=1S/C18H16ClNO2/c1-2-18(21)20-9-8-13-6-7-17(10-14(13)12-20)22-16-5-3-4-15(19)11-16/h2-7,10-11H,1,8-9,12H2
InChIKeyXDKVHYFRARPBNK-UHFFFAOYSA-N
MW313.78 g/mol
LogP4.20
Rot. Bonds3

About 1-[7-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one

1-[7-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (PubChem CID 166130044) has the molecular formula C18H16ClNO2 and a molecular weight of 313.78 g/mol. Its IUPAC name is 1-[7-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
PubChem CID166130044
Molecular FormulaC18H16ClNO2
Molecular Weight313.78 g/mol
Exact Mass313.09
IUPAC Name1-[7-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCc2ccc(Oc3cccc(Cl)c3)cc2C1
InChIInChI=1S/C18H16ClNO2/c1-2-18(21)20-9-8-13-6-7-17(10-14(13)12-20)22-16-5-3-4-15(19)11-16/h2-7,10-11H,1,8-9,12H2
InChIKeyXDKVHYFRARPBNK-UHFFFAOYSA-N
XLogP4.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-prop-2-enoyl-3,4-dihydro-1H-isoquinolin-7-yl)oxy]benzonitrile
CID 166130003
1-[7-(4-cyclopropylphenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130047
tert-butyl 6-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70276578
1-[7-[[2-(1,1-difluoroethyl)-4-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130078
1-[7-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166129983
1-[8-(3-fluorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130060
1-(7-benzyl-3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 166129997
2-(3-chlorophenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 4196050
1-[7-(5-methoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 172889249
3-(3-chlorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
CID 4657044
1-[7-[[6-(trifluoromethyl)-3-pyridinyl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166129994
1-[7-(4-fluoroanilino)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 166130110

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one (CID 166130044) is 1-[7-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is C=CC(=O)N1CCc2ccc(Oc3cccc(Cl)c3)cc2C1.
What is the InChIKey of 1-[7-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
The InChIKey is XDKVHYFRARPBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO2/c1-2-18(21)20-9-8-13-6-7-17(10-14(13)12-20)22-16-5-3-4-15(19)11-16/h2-7,10-11H,1,8-9,12H2.
What are the key properties of 1-[7-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one?
1-[7-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one has a molecular weight of 313.78 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one is sourced from PubChem (CID 166130044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).