(2-methylphenyl) 3-isoquinolin-4-ylpropanoate

C19H17NO2 — CID 166215263

IUPAC(2-methylphenyl) 3-isoquinolin-4-ylpropanoate
SMILESCc1ccccc1OC(=O)CCc1cncc2ccccc12
InChIInChI=1S/C19H17NO2/c1-14-6-2-5-9-18(14)22-19(21)11-10-16-13-20-12-15-7-3-4-8-17(15)16/h2-9,12-13H,10-11H2,1H3
InChIKeyRDFIMZAGGXHDPZ-UHFFFAOYSA-N
MW291.35 g/mol
LogP4.08
Rot. Bonds4

About (2-methylphenyl) 3-isoquinolin-4-ylpropanoate

(2-methylphenyl) 3-isoquinolin-4-ylpropanoate (PubChem CID 166215263) has the molecular formula C19H17NO2 and a molecular weight of 291.35 g/mol. Its IUPAC name is (2-methylphenyl) 3-isoquinolin-4-ylpropanoate.

Molecular Properties

Compound Name(2-methylphenyl) 3-isoquinolin-4-ylpropanoate
PubChem CID166215263
Molecular FormulaC19H17NO2
Molecular Weight291.35 g/mol
Exact Mass291.13
IUPAC Name(2-methylphenyl) 3-isoquinolin-4-ylpropanoate
SMILESCc1ccccc1OC(=O)CCc1cncc2ccccc12
InChIInChI=1S/C19H17NO2/c1-14-6-2-5-9-18(14)22-19(21)11-10-16-13-20-12-15-7-3-4-8-17(15)16/h2-9,12-13H,10-11H2,1H3
InChIKeyRDFIMZAGGXHDPZ-UHFFFAOYSA-N
XLogP4.08
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,3,4,5,6-pentafluorophenyl)methyl 3-isoquinolin-4-ylpropanoate
CID 166216163
(2-methylphenyl) 4-methylpentanoate
CID 78776879
isoquinolin-4-yl 2-nitroacetate
CID 139660360
1-O-methyl 4-O-naphthalen-1-yl butanedioate
CID 6611153
chrysen-1-yl (2-methylphenyl) carbonate
CID 175197384
(2S)-2-amino-3-isoquinolin-4-ylpropanoic acid
CID 103693021
3-isoquinolin-4-yl-1-phenylpropan-1-ol
CID 64513744
(3-methylisoquinolin-5-yl) butanoate
CID 91019651
ethyl 3-hydroxy-3-isoquinolin-4-ylpropanoate
CID 104505059
N-(isoquinolin-4-ylmethyl)-2-methoxyaniline
CID 115884033
1-O-(2-methylphenyl) 5-O-(2,4,6-trichlorophenyl) pentanedioate
CID 91733488
(2-methylphenyl) 3,3-dimethylbutanoate
CID 78776850

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl) 3-isoquinolin-4-ylpropanoate?
The IUPAC name of (2-methylphenyl) 3-isoquinolin-4-ylpropanoate (CID 166215263) is (2-methylphenyl) 3-isoquinolin-4-ylpropanoate.
What is the SMILES notation for (2-methylphenyl) 3-isoquinolin-4-ylpropanoate?
The canonical SMILES for (2-methylphenyl) 3-isoquinolin-4-ylpropanoate is Cc1ccccc1OC(=O)CCc1cncc2ccccc12.
What is the InChIKey of (2-methylphenyl) 3-isoquinolin-4-ylpropanoate?
The InChIKey is RDFIMZAGGXHDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO2/c1-14-6-2-5-9-18(14)22-19(21)11-10-16-13-20-12-15-7-3-4-8-17(15)16/h2-9,12-13H,10-11H2,1H3.
What are the key properties of (2-methylphenyl) 3-isoquinolin-4-ylpropanoate?
(2-methylphenyl) 3-isoquinolin-4-ylpropanoate has a molecular weight of 291.35 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl) 3-isoquinolin-4-ylpropanoate is sourced from PubChem (CID 166215263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).