[3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] (E)-but-2-enoate

C20H17NO3 — CID 20608879

IUPAC[3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1cccc(Cc2c[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C20H17NO3/c1-2-6-19(22)24-16-8-5-7-14(12-16)11-15-13-21-20(23)18-10-4-3-9-17(15)18/h2-10,12-13H,11H2,1H3,(H,21,23)/b6-2+
InChIKeyCORODPGFDPDQER-QHHAFSJGSA-N
MW319.36 g/mol
LogP3.60
Rot. Bonds4

About [3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] (E)-but-2-enoate

[3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] (E)-but-2-enoate (PubChem CID 20608879) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is [3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] (E)-but-2-enoate
PubChem CID20608879
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Name[3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)Oc1cccc(Cc2c[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C20H17NO3/c1-2-6-19(22)24-16-8-5-7-14(12-16)11-15-13-21-20(23)18-10-4-3-9-17(15)18/h2-10,12-13H,11H2,1H3,(H,21,23)/b6-2+
InChIKeyCORODPGFDPDQER-QHHAFSJGSA-N
XLogP3.60
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] (E)-but-2-enoate?
The IUPAC name of [3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] (E)-but-2-enoate (CID 20608879) is [3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] (E)-but-2-enoate.
What is the SMILES notation for [3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] (E)-but-2-enoate?
The canonical SMILES for [3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] (E)-but-2-enoate is C/C=C/C(=O)Oc1cccc(Cc2c[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of [3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] (E)-but-2-enoate?
The InChIKey is CORODPGFDPDQER-QHHAFSJGSA-N. The full InChI is InChI=1S/C20H17NO3/c1-2-6-19(22)24-16-8-5-7-14(12-16)11-15-13-21-20(23)18-10-4-3-9-17(15)18/h2-10,12-13H,11H2,1H3,(H,21,23)/b6-2+.
What are the key properties of [3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] (E)-but-2-enoate?
[3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] (E)-but-2-enoate has a molecular weight of 319.36 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] (E)-but-2-enoate is sourced from PubChem (CID 20608879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).