7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one

C26H23NO5 — CID 159647654

IUPAC7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one
SMILESO=C(CO)c1ccc2ccn(CCOc3ccc(OCc4ccccc4)cc3)c(=O)c2c1
InChIInChI=1S/C26H23NO5/c28-17-25(29)21-7-6-20-12-13-27(26(30)24(20)16-21)14-15-31-22-8-10-23(11-9-22)32-18-19-4-2-1-3-5-19/h1-13,16,28H,14-15,17-18H2
InChIKeyJNDOUPZDEXVSRS-UHFFFAOYSA-N
MW429.47 g/mol
LogP3.83
Rot. Bonds9

About 7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one

7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one (PubChem CID 159647654) has the molecular formula C26H23NO5 and a molecular weight of 429.47 g/mol. Its IUPAC name is 7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one
PubChem CID159647654
Molecular FormulaC26H23NO5
Molecular Weight429.47 g/mol
Exact Mass429.16
IUPAC Name7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one
SMILESO=C(CO)c1ccc2ccn(CCOc3ccc(OCc4ccccc4)cc3)c(=O)c2c1
InChIInChI=1S/C26H23NO5/c28-17-25(29)21-7-6-20-12-13-27(26(30)24(20)16-21)14-15-31-22-8-10-23(11-9-22)32-18-19-4-2-1-3-5-19/h1-13,16,28H,14-15,17-18H2
InChIKeyJNDOUPZDEXVSRS-UHFFFAOYSA-N
XLogP3.83
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-hydroxy-1-oxo-2-[3-(4-phenoxyphenoxy)propyl]isoquinoline-7-carboxamide
CID 87688679
2-(3-aminopropyl)-6-phenylmethoxyisoquinolin-1-one
CID 93211333
2-(1,3-benzothiazol-2-ylmethyl)-N-hydroxy-1-oxoisoquinoline-7-carboxamide;7-(2-hydroxyacetyl)-2-[2-(4-imidazol-1-ylphenoxy)ethyl]isoquinolin-1-one;7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one;N-hydroxy-4-oxo-3-[2-oxo-2-(4-pyrrolidin-1-ylphenyl)ethyl]quinazoline-6-carboxamide;N-hydroxy-1-oxo-2-(3-pyrrol-1-ylpropyl)isoquinoline-7-carboxamide
CID 159647652
4-phenylmethoxybenzoic acid
CID 68896574
3-(5-phenylmethoxyindol-1-yl)propanoic acid
CID 22570271
2-amino-1-(4-phenylmethoxyphenyl)ethanone
CID 14579463
2-chloro-1-(4-phenylmethoxyphenyl)ethanone
CID 14579462
4-(4-phenylmethoxyphenyl)isoquinoline-6-carboxylic acid
CID 122457464
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430
4-phenylmethoxybenzoyl fluoride
CID 154719359
4-[2-(4-methyl-2,3-dioxopyrazin-1-yl)ethoxy]benzoic acid
CID 62929781
oxalic acid;1-[2-(4-phenylmethoxyphenoxy)ethyl]piperazine
CID 2944466

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one?
The IUPAC name of 7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one (CID 159647654) is 7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one.
What is the SMILES notation for 7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one?
The canonical SMILES for 7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one is O=C(CO)c1ccc2ccn(CCOc3ccc(OCc4ccccc4)cc3)c(=O)c2c1.
What is the InChIKey of 7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one?
The InChIKey is JNDOUPZDEXVSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO5/c28-17-25(29)21-7-6-20-12-13-27(26(30)24(20)16-21)14-15-31-22-8-10-23(11-9-22)32-18-19-4-2-1-3-5-19/h1-13,16,28H,14-15,17-18H2.
What are the key properties of 7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one?
7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one has a molecular weight of 429.47 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxyacetyl)-2-[2-(4-phenylmethoxyphenoxy)ethyl]isoquinolin-1-one is sourced from PubChem (CID 159647654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).