[(3Z,5E)-2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl] 5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H18Cl2F3NO4 — CID 143741077

IUPAC[(3Z,5E)-2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl] 5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=C(/C=C\C(=C/C)C(F)(F)F)COC(=O)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1
InChIInChI=1S/C19H18Cl2F3NO4/c1-3-11(19(22,23)24)5-4-10(2)9-29-18(28)25-7-6-12-13(8-25)15(21)17(27)16(26)14(12)20/h3-5,26-27H,2,6-9H2,1H3/b5-4-,11-3+
InChIKeyBZASOQSJNPXXOJ-NEPXUXLISA-N
MW452.26 g/mol
LogP5.52
Rot. Bonds4

About [(3Z,5E)-2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl] 5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

[(3Z,5E)-2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl] 5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 143741077) has the molecular formula C19H18Cl2F3NO4 and a molecular weight of 452.26 g/mol. Its IUPAC name is [(3Z,5E)-2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl] 5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(3Z,5E)-2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl] 5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID143741077
Molecular FormulaC19H18Cl2F3NO4
Molecular Weight452.26 g/mol
Exact Mass451.06
IUPAC Name[(3Z,5E)-2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl] 5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESC=C(/C=C\C(=C/C)C(F)(F)F)COC(=O)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1
InChIInChI=1S/C19H18Cl2F3NO4/c1-3-11(19(22,23)24)5-4-10(2)9-29-18(28)25-7-6-12-13(8-25)15(21)17(27)16(26)14(12)20/h3-5,26-27H,2,6-9H2,1H3/b5-4-,11-3+
InChIKeyBZASOQSJNPXXOJ-NEPXUXLISA-N
XLogP5.52
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.26
LogP ≤ 55.52
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3Z,5E)-2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl] 5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(3Z,5E)-2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl] 5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 143741077) is [(3Z,5E)-2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl] 5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [(3Z,5E)-2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl] 5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(3Z,5E)-2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl] 5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is C=C(/C=C\C(=C/C)C(F)(F)F)COC(=O)N1CCc2c(Cl)c(O)c(O)c(Cl)c2C1.
What is the InChIKey of [(3Z,5E)-2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl] 5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is BZASOQSJNPXXOJ-NEPXUXLISA-N. The full InChI is InChI=1S/C19H18Cl2F3NO4/c1-3-11(19(22,23)24)5-4-10(2)9-29-18(28)25-7-6-12-13(8-25)15(21)17(27)16(26)14(12)20/h3-5,26-27H,2,6-9H2,1H3/b5-4-,11-3+.
What are the key properties of [(3Z,5E)-2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl] 5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(3Z,5E)-2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl] 5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 452.26 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3Z,5E)-2-methylidene-5-(trifluoromethyl)hepta-3,5-dienyl] 5,8-dichloro-6,7-dihydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 143741077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).