methyl 2-[3-(6-ethylisoquinolin-3-yl)phenyl]acetate

C20H19NO2 — CID 126629873

IUPACmethyl 2-[3-(6-ethylisoquinolin-3-yl)phenyl]acetate
SMILESCCc1ccc2cnc(-c3cccc(CC(=O)OC)c3)cc2c1
InChIInChI=1S/C20H19NO2/c1-3-14-7-8-17-13-21-19(12-18(17)9-14)16-6-4-5-15(10-16)11-20(22)23-2/h4-10,12-13H,3,11H2,1-2H3
InChIKeyBVCFTLQPBYKZFK-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.18
Rot. Bonds4

About methyl 2-[3-(6-ethylisoquinolin-3-yl)phenyl]acetate

methyl 2-[3-(6-ethylisoquinolin-3-yl)phenyl]acetate (PubChem CID 126629873) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is methyl 2-[3-(6-ethylisoquinolin-3-yl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(6-ethylisoquinolin-3-yl)phenyl]acetate
PubChem CID126629873
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Namemethyl 2-[3-(6-ethylisoquinolin-3-yl)phenyl]acetate
SMILESCCc1ccc2cnc(-c3cccc(CC(=O)OC)c3)cc2c1
InChIInChI=1S/C20H19NO2/c1-3-14-7-8-17-13-21-19(12-18(17)9-14)16-6-4-5-15(10-16)11-20(22)23-2/h4-10,12-13H,3,11H2,1-2H3
InChIKeyBVCFTLQPBYKZFK-UHFFFAOYSA-N
XLogP4.18
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[6-(3-hydroxyphenyl)-3-pyridinyl]acetate
CID 166089309
3-(3,5-dimethylphenyl)-6-ethylisoquinoline
CID 170527343
formamide;methyl 2-(3-phenylphenyl)acetate
CID 169199106
methyl 2-[4-(4-ethylphenyl)phenyl]acetate
CID 20610301
methyl 2-quinazolin-6-ylacetate
CID 67429396
3-[4-[3-(2-methoxy-2-oxoethyl)phenyl]phenyl]propanoic acid
CID 167840837
methyl 2-(3-propylphenyl)acetate
CID 89333992
1-[3-[6,7-bis(methoxymethyl)isoquinolin-3-yl]phenyl]ethanone
CID 90849281
methyl 2-(3-thiophen-3-ylphenyl)acetate
CID 141177375
methyl 2-[3-[3-(aminomethyl)-4-ethoxyphenyl]phenyl]acetate
CID 59219100
methyl 2-[3-(2-hydroxyethoxy)phenyl]acetate
CID 134821202
2-[3-(2-methoxy-2-oxoethyl)phenyl]ethanethioic S-acid
CID 87853811

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(6-ethylisoquinolin-3-yl)phenyl]acetate?
The IUPAC name of methyl 2-[3-(6-ethylisoquinolin-3-yl)phenyl]acetate (CID 126629873) is methyl 2-[3-(6-ethylisoquinolin-3-yl)phenyl]acetate.
What is the SMILES notation for methyl 2-[3-(6-ethylisoquinolin-3-yl)phenyl]acetate?
The canonical SMILES for methyl 2-[3-(6-ethylisoquinolin-3-yl)phenyl]acetate is CCc1ccc2cnc(-c3cccc(CC(=O)OC)c3)cc2c1.
What is the InChIKey of methyl 2-[3-(6-ethylisoquinolin-3-yl)phenyl]acetate?
The InChIKey is BVCFTLQPBYKZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-3-14-7-8-17-13-21-19(12-18(17)9-14)16-6-4-5-15(10-16)11-20(22)23-2/h4-10,12-13H,3,11H2,1-2H3.
What are the key properties of methyl 2-[3-(6-ethylisoquinolin-3-yl)phenyl]acetate?
methyl 2-[3-(6-ethylisoquinolin-3-yl)phenyl]acetate has a molecular weight of 305.38 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(6-ethylisoquinolin-3-yl)phenyl]acetate is sourced from PubChem (CID 126629873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).