4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-1-methoxyisoquinolin-5-ol

C19H17NO3 — CID 23077421

IUPAC4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-1-methoxyisoquinolin-5-ol
SMILESCOc1ncc(-c2ccc(/C=C/CO)cc2)c2c(O)cccc12
InChIInChI=1S/C19H17NO3/c1-23-19-15-5-2-6-17(22)18(15)16(12-20-19)14-9-7-13(8-10-14)4-3-11-21/h2-10,12,21-22H,11H2,1H3/b4-3+
InChIKeyCJVGVAQUMWPBHM-ONEGZZNKSA-N
MW307.35 g/mol
LogP3.62
Rot. Bonds4

About 4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-1-methoxyisoquinolin-5-ol

4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-1-methoxyisoquinolin-5-ol (PubChem CID 23077421) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-1-methoxyisoquinolin-5-ol.

Molecular Properties

Compound Name4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-1-methoxyisoquinolin-5-ol
PubChem CID23077421
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-1-methoxyisoquinolin-5-ol
SMILESCOc1ncc(-c2ccc(/C=C/CO)cc2)c2c(O)cccc12
InChIInChI=1S/C19H17NO3/c1-23-19-15-5-2-6-17(22)18(15)16(12-20-19)14-9-7-13(8-10-14)4-3-11-21/h2-10,12,21-22H,11H2,1H3/b4-3+
InChIKeyCJVGVAQUMWPBHM-ONEGZZNKSA-N
XLogP3.62
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-1-methoxyisoquinolin-5-ol?
The IUPAC name of 4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-1-methoxyisoquinolin-5-ol (CID 23077421) is 4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-1-methoxyisoquinolin-5-ol.
What is the SMILES notation for 4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-1-methoxyisoquinolin-5-ol?
The canonical SMILES for 4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-1-methoxyisoquinolin-5-ol is COc1ncc(-c2ccc(/C=C/CO)cc2)c2c(O)cccc12.
What is the InChIKey of 4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-1-methoxyisoquinolin-5-ol?
The InChIKey is CJVGVAQUMWPBHM-ONEGZZNKSA-N. The full InChI is InChI=1S/C19H17NO3/c1-23-19-15-5-2-6-17(22)18(15)16(12-20-19)14-9-7-13(8-10-14)4-3-11-21/h2-10,12,21-22H,11H2,1H3/b4-3+.
What are the key properties of 4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-1-methoxyisoquinolin-5-ol?
4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-1-methoxyisoquinolin-5-ol has a molecular weight of 307.35 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-1-methoxyisoquinolin-5-ol is sourced from PubChem (CID 23077421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).