[1-(4-methoxybenzoyl)-3-methylisoquinolin-4-yl] acetate

C20H17NO4 — CID 67425165

IUPAC[1-(4-methoxybenzoyl)-3-methylisoquinolin-4-yl] acetate
SMILESCOc1ccc(C(=O)c2nc(C)c(OC(C)=O)c3ccccc23)cc1
InChIInChI=1S/C20H17NO4/c1-12-20(25-13(2)22)17-7-5-4-6-16(17)18(21-12)19(23)14-8-10-15(24-3)11-9-14/h4-11H,1-3H3
InChIKeyMKMNIQFESCWFME-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.71
Rot. Bonds4

About [1-(4-methoxybenzoyl)-3-methylisoquinolin-4-yl] acetate

[1-(4-methoxybenzoyl)-3-methylisoquinolin-4-yl] acetate (PubChem CID 67425165) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is [1-(4-methoxybenzoyl)-3-methylisoquinolin-4-yl] acetate.

Molecular Properties

Compound Name[1-(4-methoxybenzoyl)-3-methylisoquinolin-4-yl] acetate
PubChem CID67425165
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name[1-(4-methoxybenzoyl)-3-methylisoquinolin-4-yl] acetate
SMILESCOc1ccc(C(=O)c2nc(C)c(OC(C)=O)c3ccccc23)cc1
InChIInChI=1S/C20H17NO4/c1-12-20(25-13(2)22)17-7-5-4-6-16(17)18(21-12)19(23)14-8-10-15(24-3)11-9-14/h4-11H,1-3H3
InChIKeyMKMNIQFESCWFME-UHFFFAOYSA-N
XLogP3.71
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

isoquinolin-1-yl-(4-methoxyphenyl)methanone
CID 693112
4-(4-methoxybenzoyl)-1H-quinazolin-2-one
CID 134117292
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745
[4-[4-(4-methoxybenzoyl)benzoyl]phenyl]-(4-methylphenyl)methanone
CID 90306891
1-(4-methoxyphenyl)ethanone;hydrochloride
CID 23164565
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
[3,5-bis(4-methoxybenzoyl)-1,2-oxazol-4-yl]-phenylmethanone
CID 102455348
methane;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 161368875
(4-methoxyphenyl)-(4-methylphenyl)methanone;1-[4-[4-(4-methylphenoxy)benzoyl]phenyl]ethanone
CID 145054271
(4-hydroxy-2-methoxy-3-methylnaphthalen-1-yl) acetate
CID 19873003
[4-[4-[4-(4-acetyloxy-3,5-dimethylbenzoyl)phenoxy]benzoyl]-2,6-dimethylphenyl] acetate
CID 23454592
[3-methoxy-2-(4-methoxybenzoyl)-5-methylphenyl] acetate
CID 68984989

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxybenzoyl)-3-methylisoquinolin-4-yl] acetate?
The IUPAC name of [1-(4-methoxybenzoyl)-3-methylisoquinolin-4-yl] acetate (CID 67425165) is [1-(4-methoxybenzoyl)-3-methylisoquinolin-4-yl] acetate.
What is the SMILES notation for [1-(4-methoxybenzoyl)-3-methylisoquinolin-4-yl] acetate?
The canonical SMILES for [1-(4-methoxybenzoyl)-3-methylisoquinolin-4-yl] acetate is COc1ccc(C(=O)c2nc(C)c(OC(C)=O)c3ccccc23)cc1.
What is the InChIKey of [1-(4-methoxybenzoyl)-3-methylisoquinolin-4-yl] acetate?
The InChIKey is MKMNIQFESCWFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-12-20(25-13(2)22)17-7-5-4-6-16(17)18(21-12)19(23)14-8-10-15(24-3)11-9-14/h4-11H,1-3H3.
What are the key properties of [1-(4-methoxybenzoyl)-3-methylisoquinolin-4-yl] acetate?
[1-(4-methoxybenzoyl)-3-methylisoquinolin-4-yl] acetate has a molecular weight of 335.36 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxybenzoyl)-3-methylisoquinolin-4-yl] acetate is sourced from PubChem (CID 67425165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).