(E)-3-(2-chloro-6-fluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

C18H15ClFNO — CID 895955

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)cccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C18H15ClFNO/c19-16-6-3-7-17(20)15(16)8-9-18(22)21-11-10-13-4-1-2-5-14(13)12-21/h1-9H,10-12H2/b9-8+
InChIKeyHMEJDUDIQGBHEB-CMDGGOBGSA-N
MW315.78 g/mol
LogP4.08
Rot. Bonds2

About (E)-3-(2-chloro-6-fluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one

(E)-3-(2-chloro-6-fluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (PubChem CID 895955) has the molecular formula C18H15ClFNO and a molecular weight of 315.78 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
PubChem CID895955
Molecular FormulaC18H15ClFNO
Molecular Weight315.78 g/mol
Exact Mass315.08
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1c(F)cccc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C18H15ClFNO/c19-16-6-3-7-17(20)15(16)8-9-18(22)21-11-10-13-4-1-2-5-14(13)12-21/h1-9H,10-12H2/b9-8+
InChIKeyHMEJDUDIQGBHEB-CMDGGOBGSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one (CID 895955) is (E)-3-(2-chloro-6-fluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is O=C(/C=C/c1c(F)cccc1Cl)N1CCc2ccccc2C1.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
The InChIKey is HMEJDUDIQGBHEB-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H15ClFNO/c19-16-6-3-7-17(20)15(16)8-9-18(22)21-11-10-13-4-1-2-5-14(13)12-21/h1-9H,10-12H2/b9-8+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one?
(E)-3-(2-chloro-6-fluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one has a molecular weight of 315.78 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 895955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).