6-chloro-3-(hydroxymethyl)-2-methyl-4-(2-phenylethoxy)isoquinolin-1-one

C19H18ClNO3 — CID 22175362

IUPAC6-chloro-3-(hydroxymethyl)-2-methyl-4-(2-phenylethoxy)isoquinolin-1-one
SMILESCn1c(CO)c(OCCc2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H18ClNO3/c1-21-17(12-22)18(24-10-9-13-5-3-2-4-6-13)16-11-14(20)7-8-15(16)19(21)23/h2-8,11,22H,9-10,12H2,1H3
InChIKeyAYIMKSIQLZXNFI-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.31
Rot. Bonds5

About 6-chloro-3-(hydroxymethyl)-2-methyl-4-(2-phenylethoxy)isoquinolin-1-one

6-chloro-3-(hydroxymethyl)-2-methyl-4-(2-phenylethoxy)isoquinolin-1-one (PubChem CID 22175362) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is 6-chloro-3-(hydroxymethyl)-2-methyl-4-(2-phenylethoxy)isoquinolin-1-one.

Molecular Properties

Compound Name6-chloro-3-(hydroxymethyl)-2-methyl-4-(2-phenylethoxy)isoquinolin-1-one
PubChem CID22175362
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name6-chloro-3-(hydroxymethyl)-2-methyl-4-(2-phenylethoxy)isoquinolin-1-one
SMILESCn1c(CO)c(OCCc2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C19H18ClNO3/c1-21-17(12-22)18(24-10-9-13-5-3-2-4-6-13)16-11-14(20)7-8-15(16)19(21)23/h2-8,11,22H,9-10,12H2,1H3
InChIKeyAYIMKSIQLZXNFI-UHFFFAOYSA-N
XLogP3.31
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Chlorophenyl)-3-(3-hydroxypropoxy)-2-propylisoindol-1-one
CID 16090463
6-Chloro-3-(hydroxymethyl)-2-methyl-4-phenylisoquinolin-1(2H)-one
CID 22401333
4-chloro-2-[(2-fluorophenyl)-methoxymethyl]-N,N-dimethylbenzamide
CID 20321569
4-butoxy-7-fluoro-3-hydroxymethyl-2-neopentyl-1(2H)-isoquinolinone
CID 22175702
4-butoxy-6-fluoro-3-hydroxymethyl-2-neopentyl-1(2H)-isoquinolinone
CID 22175934
4-(2-aminoethoxy)-3-(3-chlorophenyl)-7-fluoro-2H-isoquinolin-1-one
CID 49833888
3-(3-chlorophenyl)-7-fluoro-5-methyl-4-(3-piperidin-1-ylpropoxy)-2H-isoquinolin-1-one
CID 49834075
tert-butyl N-[2-[[3-(3-chlorophenyl)-7-fluoro-1-oxo-2H-isoquinolin-4-yl]oxy]ethyl]carbamate
CID 66819826
4-(2-aminoethoxy)-3-(4-chlorophenyl)-7-fluoro-2H-isoquinolin-1-one
CID 71576460
tert-butyl N-[2-[[3-(4-chlorophenyl)-7-fluoro-1-oxo-2H-isoquinolin-4-yl]oxy]ethyl]carbamate
CID 117690130
N-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(methoxymethyl)benzamide
CID 109894367
N-[(2R)-2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(methoxymethyl)benzamide
CID 124224857

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(hydroxymethyl)-2-methyl-4-(2-phenylethoxy)isoquinolin-1-one?
The IUPAC name of 6-chloro-3-(hydroxymethyl)-2-methyl-4-(2-phenylethoxy)isoquinolin-1-one (CID 22175362) is 6-chloro-3-(hydroxymethyl)-2-methyl-4-(2-phenylethoxy)isoquinolin-1-one.
What is the SMILES notation for 6-chloro-3-(hydroxymethyl)-2-methyl-4-(2-phenylethoxy)isoquinolin-1-one?
The canonical SMILES for 6-chloro-3-(hydroxymethyl)-2-methyl-4-(2-phenylethoxy)isoquinolin-1-one is Cn1c(CO)c(OCCc2ccccc2)c2cc(Cl)ccc2c1=O.
What is the InChIKey of 6-chloro-3-(hydroxymethyl)-2-methyl-4-(2-phenylethoxy)isoquinolin-1-one?
The InChIKey is AYIMKSIQLZXNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-21-17(12-22)18(24-10-9-13-5-3-2-4-6-13)16-11-14(20)7-8-15(16)19(21)23/h2-8,11,22H,9-10,12H2,1H3.
What are the key properties of 6-chloro-3-(hydroxymethyl)-2-methyl-4-(2-phenylethoxy)isoquinolin-1-one?
6-chloro-3-(hydroxymethyl)-2-methyl-4-(2-phenylethoxy)isoquinolin-1-one has a molecular weight of 343.81 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(hydroxymethyl)-2-methyl-4-(2-phenylethoxy)isoquinolin-1-one is sourced from PubChem (CID 22175362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).