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

C18H13Cl2F3N2O3 — CID 25138378

IUPAC(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)nc1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1
InChIInChI=1S/C18H13Cl2F3N2O3/c19-14-10-5-6-25(8-11(10)15(20)17(28)16(14)27)13(26)4-2-9-1-3-12(24-7-9)18(21,22)23/h1-4,7,27-28H,5-6,8H2/b4-2+
InChIKeyZDOVLZCOVCNVDR-DUXPYHPUSA-N
MW433.21 g/mol
LogP4.42
Rot. Bonds2

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

(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one (PubChem CID 25138378) has the molecular formula C18H13Cl2F3N2O3 and a molecular weight of 433.21 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]prop-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]prop-2-en-1-one
PubChem CID25138378
Molecular FormulaC18H13Cl2F3N2O3
Molecular Weight433.21 g/mol
Exact Mass432.03
IUPAC Name(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)nc1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1
InChIInChI=1S/C18H13Cl2F3N2O3/c19-14-10-5-6-25(8-11(10)15(20)17(28)16(14)27)13(26)4-2-9-1-3-12(24-7-9)18(21,22)23/h1-4,7,27-28H,5-6,8H2/b4-2+
InChIKeyZDOVLZCOVCNVDR-DUXPYHPUSA-N
XLogP4.42
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.21
LogP ≤ 54.42
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]prop-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]prop-2-en-1-one (CID 25138378) is (E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-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]prop-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]prop-2-en-1-one is O=C(/C=C/c1ccc(C(F)(F)F)nc1)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1.
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]prop-2-en-1-one?
The InChIKey is ZDOVLZCOVCNVDR-DUXPYHPUSA-N. The full InChI is InChI=1S/C18H13Cl2F3N2O3/c19-14-10-5-6-25(8-11(10)15(20)17(28)16(14)27)13(26)4-2-9-1-3-12(24-7-9)18(21,22)23/h1-4,7,27-28H,5-6,8H2/b4-2+.
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]prop-2-en-1-one?
(E)-1-(5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-en-1-one has a molecular weight of 433.21 g/mol, XLogP of 4.42, 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]prop-2-en-1-one is sourced from PubChem (CID 25138378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).