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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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).