[3-(ethoxymethyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxyphenyl)methanone

C19H21NO4 — CID 143005101

IUPAC[3-(ethoxymethyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxyphenyl)methanone
SMILESCCOCC1Cc2ccc(O)cc2CN1C(=O)c1ccc(O)cc1
InChIInChI=1S/C19H21NO4/c1-2-24-12-16-9-14-5-8-18(22)10-15(14)11-20(16)19(23)13-3-6-17(21)7-4-13/h3-8,10,16,21-22H,2,9,11-12H2,1H3
InChIKeyUOQPNEPQPRAEKB-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.70
Rot. Bonds4

About [3-(ethoxymethyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxyphenyl)methanone

[3-(ethoxymethyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxyphenyl)methanone (PubChem CID 143005101) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is [3-(ethoxymethyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[3-(ethoxymethyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxyphenyl)methanone
PubChem CID143005101
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name[3-(ethoxymethyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxyphenyl)methanone
SMILESCCOCC1Cc2ccc(O)cc2CN1C(=O)c1ccc(O)cc1
InChIInChI=1S/C19H21NO4/c1-2-24-12-16-9-14-5-8-18(22)10-15(14)11-20(16)19(23)13-3-6-17(21)7-4-13/h3-8,10,16,21-22H,2,9,11-12H2,1H3
InChIKeyUOQPNEPQPRAEKB-UHFFFAOYSA-N
XLogP2.70
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(ethoxymethyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxyphenyl)methanone?
The IUPAC name of [3-(ethoxymethyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxyphenyl)methanone (CID 143005101) is [3-(ethoxymethyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxyphenyl)methanone.
What is the SMILES notation for [3-(ethoxymethyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxyphenyl)methanone?
The canonical SMILES for [3-(ethoxymethyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxyphenyl)methanone is CCOCC1Cc2ccc(O)cc2CN1C(=O)c1ccc(O)cc1.
What is the InChIKey of [3-(ethoxymethyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxyphenyl)methanone?
The InChIKey is UOQPNEPQPRAEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-2-24-12-16-9-14-5-8-18(22)10-15(14)11-20(16)19(23)13-3-6-17(21)7-4-13/h3-8,10,16,21-22H,2,9,11-12H2,1H3.
What are the key properties of [3-(ethoxymethyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxyphenyl)methanone?
[3-(ethoxymethyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxyphenyl)methanone has a molecular weight of 327.38 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(ethoxymethyl)-7-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-hydroxyphenyl)methanone is sourced from PubChem (CID 143005101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).