2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-5-pentoxy-3,4-dihydroisoquinolin-1-one

C23H29NO4 — CID 19363367

IUPAC2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-5-pentoxy-3,4-dihydroisoquinolin-1-one
SMILESCCCCCOc1c(OC)ccc2c1CCN(CCc1ccc(O)cc1)C2=O
InChIInChI=1S/C23H29NO4/c1-3-4-5-16-28-22-19-13-15-24(14-12-17-6-8-18(25)9-7-17)23(26)20(19)10-11-21(22)27-2/h6-11,25H,3-5,12-16H2,1-2H3
InChIKeyHXCHKKDMCJKNLG-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.21
Rot. Bonds9

About 2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-5-pentoxy-3,4-dihydroisoquinolin-1-one

2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-5-pentoxy-3,4-dihydroisoquinolin-1-one (PubChem CID 19363367) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is 2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-5-pentoxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-5-pentoxy-3,4-dihydroisoquinolin-1-one
PubChem CID19363367
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Name2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-5-pentoxy-3,4-dihydroisoquinolin-1-one
SMILESCCCCCOc1c(OC)ccc2c1CCN(CCc1ccc(O)cc1)C2=O
InChIInChI=1S/C23H29NO4/c1-3-4-5-16-28-22-19-13-15-24(14-12-17-6-8-18(25)9-7-17)23(26)20(19)10-11-21(22)27-2/h6-11,25H,3-5,12-16H2,1-2H3
InChIKeyHXCHKKDMCJKNLG-UHFFFAOYSA-N
XLogP4.21
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.21
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-5-pentoxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-5-pentoxy-3,4-dihydroisoquinolin-1-one (CID 19363367) is 2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-5-pentoxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-5-pentoxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-5-pentoxy-3,4-dihydroisoquinolin-1-one is CCCCCOc1c(OC)ccc2c1CCN(CCc1ccc(O)cc1)C2=O.
What is the InChIKey of 2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-5-pentoxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is HXCHKKDMCJKNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-3-4-5-16-28-22-19-13-15-24(14-12-17-6-8-18(25)9-7-17)23(26)20(19)10-11-21(22)27-2/h6-11,25H,3-5,12-16H2,1-2H3.
What are the key properties of 2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-5-pentoxy-3,4-dihydroisoquinolin-1-one?
2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-5-pentoxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 383.49 g/mol, XLogP of 4.21, 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]-6-methoxy-5-pentoxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 19363367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).