[3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] octanoate

C24H27NO3 — CID 20608882

IUPAC[3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1cccc(Cc2c[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C24H27NO3/c1-2-3-4-5-6-14-23(26)28-20-11-9-10-18(16-20)15-19-17-25-24(27)22-13-8-7-12-21(19)22/h7-13,16-17H,2-6,14-15H2,1H3,(H,25,27)
InChIKeyVXKGAXOVJFYDKY-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.38
Rot. Bonds9

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

[3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] octanoate (PubChem CID 20608882) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is [3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] octanoate.

Molecular Properties

Compound Name[3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] octanoate
PubChem CID20608882
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name[3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] octanoate
SMILESCCCCCCCC(=O)Oc1cccc(Cc2c[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C24H27NO3/c1-2-3-4-5-6-14-23(26)28-20-11-9-10-18(16-20)15-19-17-25-24(27)22-13-8-7-12-21(19)22/h7-13,16-17H,2-6,14-15H2,1H3,(H,25,27)
InChIKeyVXKGAXOVJFYDKY-UHFFFAOYSA-N
XLogP5.38
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] (E)-but-2-enoate
CID 20608879
(3-ethylphenyl) nonanoate
CID 91711448
(3-pentylphenyl) octanoate;hydrobromide
CID 174977807
[3-(hydroxymethyl)phenyl] pentanoate
CID 156905609
(3-pentanoyloxyphenyl) hexanoate
CID 91704636
phenyl triacontanoate
CID 54018873
phenyl hexapentacontanoate
CID 139682998
phenyl hexacosanoate
CID 23321598
phenyl tridecanoate
CID 54389784
phenyl dopentacontanoate
CID 139682818
1-O-decyl 10-O-(3-ethylphenyl) decanedioate
CID 91711606
(3-carbonochloridoylphenyl) undecanoate
CID 141114189

Frequently Asked Questions

What is the IUPAC name of [3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] octanoate?
The IUPAC name of [3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] octanoate (CID 20608882) is [3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] octanoate.
What is the SMILES notation for [3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] octanoate?
The canonical SMILES for [3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] octanoate is CCCCCCCC(=O)Oc1cccc(Cc2c[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of [3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] octanoate?
The InChIKey is VXKGAXOVJFYDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-2-3-4-5-6-14-23(26)28-20-11-9-10-18(16-20)15-19-17-25-24(27)22-13-8-7-12-21(19)22/h7-13,16-17H,2-6,14-15H2,1H3,(H,25,27).
What are the key properties of [3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] octanoate?
[3-[(1-oxo-2H-isoquinolin-4-yl)methyl]phenyl] octanoate has a molecular weight of 377.48 g/mol, XLogP of 5.38, 9 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] octanoate is sourced from PubChem (CID 20608882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).