ethyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]prop-2-enoate

C27H26FNO3 — CID 58978015

IUPACethyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(CC2c3ccc(O)cc3CCN2c2ccc(F)cc2)cc1
InChIInChI=1S/C27H26FNO3/c1-2-32-27(31)14-7-19-3-5-20(6-4-19)17-26-25-13-12-24(30)18-21(25)15-16-29(26)23-10-8-22(28)9-11-23/h3-14,18,26,30H,2,15-17H2,1H3/b14-7+
InChIKeyTVNHZGKQTMSZIK-VGOFMYFVSA-N
MW431.51 g/mol
LogP5.45
Rot. Bonds6

About ethyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]prop-2-enoate

ethyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]prop-2-enoate (PubChem CID 58978015) has the molecular formula C27H26FNO3 and a molecular weight of 431.51 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]prop-2-enoate
PubChem CID58978015
Molecular FormulaC27H26FNO3
Molecular Weight431.51 g/mol
Exact Mass431.19
IUPAC Nameethyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(CC2c3ccc(O)cc3CCN2c2ccc(F)cc2)cc1
InChIInChI=1S/C27H26FNO3/c1-2-32-27(31)14-7-19-3-5-20(6-4-19)17-26-25-13-12-24(30)18-21(25)15-16-29(26)23-10-8-22(28)9-11-23/h3-14,18,26,30H,2,15-17H2,1H3/b14-7+
InChIKeyTVNHZGKQTMSZIK-VGOFMYFVSA-N
XLogP5.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]prop-2-enoate (CID 58978015) is ethyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(CC2c3ccc(O)cc3CCN2c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]prop-2-enoate?
The InChIKey is TVNHZGKQTMSZIK-VGOFMYFVSA-N. The full InChI is InChI=1S/C27H26FNO3/c1-2-32-27(31)14-7-19-3-5-20(6-4-19)17-26-25-13-12-24(30)18-21(25)15-16-29(26)23-10-8-22(28)9-11-23/h3-14,18,26,30H,2,15-17H2,1H3/b14-7+.
What are the key properties of ethyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]prop-2-enoate has a molecular weight of 431.51 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[2-(4-fluorophenyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 58978015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).