(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one

C19H15Cl2F3N2O3 — CID 42629846

IUPAC(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one
SMILESC/C(=C\C(=O)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H15Cl2F3N2O3/c1-9(10-2-3-13(25-7-10)19(22,23)24)6-14(27)26-5-4-11-12(8-26)16(21)18(29)17(28)15(11)20/h2-3,6-7,28-29H,4-5,8H2,1H3/b9-6+
InChIKeyQSHVXNLBJQKOJH-RMKNXTFCSA-N
MW447.24 g/mol
LogP4.81
Rot. Bonds2

About (E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one

(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one (PubChem CID 42629846) has the molecular formula C19H15Cl2F3N2O3 and a molecular weight of 447.24 g/mol. Its IUPAC name is (E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one
PubChem CID42629846
Molecular FormulaC19H15Cl2F3N2O3
Molecular Weight447.24 g/mol
Exact Mass446.04
IUPAC Name(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one
SMILESC/C(=C\C(=O)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1)c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C19H15Cl2F3N2O3/c1-9(10-2-3-13(25-7-10)19(22,23)24)6-14(27)26-5-4-11-12(8-26)16(21)18(29)17(28)15(11)20/h2-3,6-7,28-29H,4-5,8H2,1H3/b9-6+
InChIKeyQSHVXNLBJQKOJH-RMKNXTFCSA-N
XLogP4.81
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.24
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one?
The IUPAC name of (E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one (CID 42629846) is (E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one.
What is the SMILES notation for (E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one?
The canonical SMILES for (E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one is C/C(=C\C(=O)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1)c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one?
The InChIKey is QSHVXNLBJQKOJH-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H15Cl2F3N2O3/c1-9(10-2-3-13(25-7-10)19(22,23)24)6-14(27)26-5-4-11-12(8-26)16(21)18(29)17(28)15(11)20/h2-3,6-7,28-29H,4-5,8H2,1H3/b9-6+.
What are the key properties of (E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one?
(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one has a molecular weight of 447.24 g/mol, XLogP of 4.81, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]but-2-en-1-one is sourced from PubChem (CID 42629846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).