methyl 4-phenyl-1-[(E)-2-phenylethenyl]isoquinoline-3-carboxylate

C25H19NO2 — CID 138975079

IUPACmethyl 4-phenyl-1-[(E)-2-phenylethenyl]isoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(/C=C/c2ccccc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C25H19NO2/c1-28-25(27)24-23(19-12-6-3-7-13-19)21-15-9-8-14-20(21)22(26-24)17-16-18-10-4-2-5-11-18/h2-17H,1H3/b17-16+
InChIKeyJLNQTWOISLWHOO-WUKNDPDISA-N
MW365.43 g/mol
LogP5.86
Rot. Bonds4

About methyl 4-phenyl-1-[(E)-2-phenylethenyl]isoquinoline-3-carboxylate

methyl 4-phenyl-1-[(E)-2-phenylethenyl]isoquinoline-3-carboxylate (PubChem CID 138975079) has the molecular formula C25H19NO2 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl 4-phenyl-1-[(E)-2-phenylethenyl]isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-phenyl-1-[(E)-2-phenylethenyl]isoquinoline-3-carboxylate
PubChem CID138975079
Molecular FormulaC25H19NO2
Molecular Weight365.43 g/mol
Exact Mass365.14
IUPAC Namemethyl 4-phenyl-1-[(E)-2-phenylethenyl]isoquinoline-3-carboxylate
SMILESCOC(=O)c1nc(/C=C/c2ccccc2)c2ccccc2c1-c1ccccc1
InChIInChI=1S/C25H19NO2/c1-28-25(27)24-23(19-12-6-3-7-13-19)21-15-9-8-14-20(21)22(26-24)17-16-18-10-4-2-5-11-18/h2-17H,1H3/b17-16+
InChIKeyJLNQTWOISLWHOO-WUKNDPDISA-N
XLogP5.86
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.43
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-phenyl-1-[(E)-2-phenylethenyl]isoquinoline-3-carboxylate?
The IUPAC name of methyl 4-phenyl-1-[(E)-2-phenylethenyl]isoquinoline-3-carboxylate (CID 138975079) is methyl 4-phenyl-1-[(E)-2-phenylethenyl]isoquinoline-3-carboxylate.
What is the SMILES notation for methyl 4-phenyl-1-[(E)-2-phenylethenyl]isoquinoline-3-carboxylate?
The canonical SMILES for methyl 4-phenyl-1-[(E)-2-phenylethenyl]isoquinoline-3-carboxylate is COC(=O)c1nc(/C=C/c2ccccc2)c2ccccc2c1-c1ccccc1.
What is the InChIKey of methyl 4-phenyl-1-[(E)-2-phenylethenyl]isoquinoline-3-carboxylate?
The InChIKey is JLNQTWOISLWHOO-WUKNDPDISA-N. The full InChI is InChI=1S/C25H19NO2/c1-28-25(27)24-23(19-12-6-3-7-13-19)21-15-9-8-14-20(21)22(26-24)17-16-18-10-4-2-5-11-18/h2-17H,1H3/b17-16+.
What are the key properties of methyl 4-phenyl-1-[(E)-2-phenylethenyl]isoquinoline-3-carboxylate?
methyl 4-phenyl-1-[(E)-2-phenylethenyl]isoquinoline-3-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 5.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-phenyl-1-[(E)-2-phenylethenyl]isoquinoline-3-carboxylate is sourced from PubChem (CID 138975079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).