2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)isoquinolin-1-one

C22H17NO3 — CID 144586778

IUPAC2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)isoquinolin-1-one
SMILESCOc1ccc(-c2cn(-c3ccc(O)cc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H17NO3/c1-26-18-12-6-15(7-13-18)21-14-23(16-8-10-17(24)11-9-16)22(25)20-5-3-2-4-19(20)21/h2-14,24H,1H3
InChIKeyDNSXVRCZRPLGIN-UHFFFAOYSA-N
MW343.38 g/mol
LogP4.37
Rot. Bonds3

About 2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)isoquinolin-1-one

2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)isoquinolin-1-one (PubChem CID 144586778) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)isoquinolin-1-one
PubChem CID144586778
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Name2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)isoquinolin-1-one
SMILESCOc1ccc(-c2cn(-c3ccc(O)cc3)c(=O)c3ccccc23)cc1
InChIInChI=1S/C22H17NO3/c1-26-18-12-6-15(7-13-18)21-14-23(16-8-10-17(24)11-9-16)22(25)20-5-3-2-4-19(20)21/h2-14,24H,1H3
InChIKeyDNSXVRCZRPLGIN-UHFFFAOYSA-N
XLogP4.37
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-bis(4-hydroxyphenyl)isoquinolin-1-one
CID 144586791
4-bromo-6-(hydroxymethyl)-2-(4-methoxyphenyl)isoquinolin-1-one;dichloromethane;6-hydroxy-2-(4-hydroxyphenyl)-4-phenylisoquinolin-1-one;6-(hydroxymethyl)-2-(4-methoxyphenyl)-4-phenylisoquinolin-1-one;phenylboronic acid;tribromoborane
CID 157247718
4-(4-chlorophenyl)-2-phenylisoquinolin-1-one
CID 13045360
2-(4-methoxyphenyl)-4-[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]isoquinolin-1-one
CID 45499945
2-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)isoquinolin-1-one
CID 14891733
1-methoxy-4-phenylbenzene;4-(4-methoxyphenyl)phenol
CID 69347648
3-(4-methoxyphenyl)-4-(4-methylsulfonylphenyl)-1-phenylpyrrol-2-ol
CID 90687245
pyridin-2-ylmethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 46391480
N-butan-2-yl-2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxamide
CID 4653931
2-ethoxyethyl 2-(4-methoxyphenyl)-1-oxoisoquinoline-4-carboxylate
CID 53092714
anthracene-9,10-dione;ethane;4-methoxyphenol
CID 90695266
4-bromo-3-hydroxy-2-(4-methoxyphenyl)isoquinolin-1-one
CID 139230707

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)isoquinolin-1-one?
The IUPAC name of 2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)isoquinolin-1-one (CID 144586778) is 2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)isoquinolin-1-one.
What is the SMILES notation for 2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)isoquinolin-1-one?
The canonical SMILES for 2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)isoquinolin-1-one is COc1ccc(-c2cn(-c3ccc(O)cc3)c(=O)c3ccccc23)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)isoquinolin-1-one?
The InChIKey is DNSXVRCZRPLGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3/c1-26-18-12-6-15(7-13-18)21-14-23(16-8-10-17(24)11-9-16)22(25)20-5-3-2-4-19(20)21/h2-14,24H,1H3.
What are the key properties of 2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)isoquinolin-1-one?
2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)isoquinolin-1-one has a molecular weight of 343.38 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-4-(4-methoxyphenyl)isoquinolin-1-one is sourced from PubChem (CID 144586778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).