2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxy-3H-isoindol-1-one

C22H27NO4 — CID 19363480

IUPAC2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxy-3H-isoindol-1-one
SMILESCCCCCOc1c(OC)ccc2c1CN(CCc1ccc(O)cc1)C2=O
InChIInChI=1S/C22H27NO4/c1-3-4-5-14-27-21-19-15-23(13-12-16-6-8-17(24)9-7-16)22(25)18(19)10-11-20(21)26-2/h6-11,24H,3-5,12-15H2,1-2H3
InChIKeyWTCIBQYPEGRYCO-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.17
Rot. Bonds9

About 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxy-3H-isoindol-1-one

2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxy-3H-isoindol-1-one (PubChem CID 19363480) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxy-3H-isoindol-1-one
PubChem CID19363480
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxy-3H-isoindol-1-one
SMILESCCCCCOc1c(OC)ccc2c1CN(CCc1ccc(O)cc1)C2=O
InChIInChI=1S/C22H27NO4/c1-3-4-5-14-27-21-19-15-23(13-12-16-6-8-17(24)9-7-16)22(25)18(19)10-11-20(21)26-2/h6-11,24H,3-5,12-15H2,1-2H3
InChIKeyWTCIBQYPEGRYCO-UHFFFAOYSA-N
XLogP4.17
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-aminophenyl)ethyl]-4,5-dipentoxy-3H-isoindol-1-one;hydrochloride
CID 19363240
2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-7-pentoxy-3,4-dihydroisoquinolin-1-one
CID 19363245
2-butyl-4-chloro-5-methoxy-3H-isoindol-1-one
CID 76846956
5-methoxy-4-pentoxy-2-[2-(4-phenylmethoxyphenyl)ethyl]isoindol-1-ol
CID 54137106
7-methoxy-1-methyl-8-pentoxyquinolin-2-one
CID 141025683
2-[2-(2-aminophenyl)ethyl]-7-methoxy-8-pentoxy-3,4-dihydroisoquinolin-1-one
CID 19363228
4-amino-2-[2-(4-fluorophenyl)ethyl]-7-methoxy-3H-isoindol-1-one
CID 11077439
4-(2-pentoxyethyl)phenol
CID 67806399
6,7-dimethoxy-2-propyl-3H-isoindol-1-one
CID 86014063
2-[4-[tert-butyl(dimethyl)silyl]oxy-6-methoxy-1-oxo-2-(2-phenylethyl)-3H-isoindol-5-yl]acetaldehyde
CID 174040499
4-hexoxy-3,5-dimethoxyphenol
CID 10244041
3-[2-(4-hydroxyphenyl)ethyl]-6,7,8-trimethoxyquinazolin-4-one
CID 171913415

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxy-3H-isoindol-1-one?
The IUPAC name of 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxy-3H-isoindol-1-one (CID 19363480) is 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxy-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxy-3H-isoindol-1-one is CCCCCOc1c(OC)ccc2c1CN(CCc1ccc(O)cc1)C2=O.
What is the InChIKey of 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxy-3H-isoindol-1-one?
The InChIKey is WTCIBQYPEGRYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-3-4-5-14-27-21-19-15-23(13-12-16-6-8-17(24)9-7-16)22(25)18(19)10-11-20(21)26-2/h6-11,24H,3-5,12-15H2,1-2H3.
What are the key properties of 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxy-3H-isoindol-1-one?
2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxy-3H-isoindol-1-one has a molecular weight of 369.46 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-hydroxyphenyl)ethyl]-5-methoxy-4-pentoxy-3H-isoindol-1-one is sourced from PubChem (CID 19363480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).