4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenol

C18H19NO4 — CID 5028165

IUPAC4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenol
SMILESCOc1cc(C2NCCc3cc4c(cc32)OCCO4)ccc1O
InChIInChI=1S/C18H19NO4/c1-21-15-9-12(2-3-14(15)20)18-13-10-17-16(22-6-7-23-17)8-11(13)4-5-19-18/h2-3,8-10,18-20H,4-7H2,1H3
InChIKeyKWVHMHMHOGFAHR-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.41
Rot. Bonds2

About 4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenol

4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenol (PubChem CID 5028165) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenol.

Molecular Properties

Compound Name4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenol
PubChem CID5028165
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenol
SMILESCOc1cc(C2NCCc3cc4c(cc32)OCCO4)ccc1O
InChIInChI=1S/C18H19NO4/c1-21-15-9-12(2-3-14(15)20)18-13-10-17-16(22-6-7-23-17)8-11(13)4-5-19-18/h2-3,8-10,18-20H,4-7H2,1H3
InChIKeyKWVHMHMHOGFAHR-UHFFFAOYSA-N
XLogP2.41
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenol with MolForge

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Related Compounds

2-[4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenoxy]-N,N-dimethylethanamine
CID 3943467
4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
CID 672690
6-(2,5-dimethoxy-4-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 3382144
(6S)-6-phenyl-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 42056106
6-(3-methylphenyl)-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 3615121
5-[3-methoxy-4-(2-methylpropoxy)phenyl]-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 3540537
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,3,4-tetrahydroisoquinolin-7-ol
CID 106543748
5-(1,3-benzodioxol-5-yl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 4643659
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 90485288
5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
CID 672700
6-[(3,4-dimethoxyphenyl)methyl]-2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinoline
CID 22643361
5-(4-methoxy-3,5-dimethylphenyl)-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinoline
CID 4316139

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenol?
The IUPAC name of 4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenol (CID 5028165) is 4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenol.
What is the SMILES notation for 4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenol?
The canonical SMILES for 4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenol is COc1cc(C2NCCc3cc4c(cc32)OCCO4)ccc1O.
What is the InChIKey of 4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenol?
The InChIKey is KWVHMHMHOGFAHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-21-15-9-12(2-3-14(15)20)18-13-10-17-16(22-6-7-23-17)8-11(13)4-5-19-18/h2-3,8-10,18-20H,4-7H2,1H3.
What are the key properties of 4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenol?
4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenol has a molecular weight of 313.35 g/mol, XLogP of 2.41, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,6,7,8,9-hexahydro-[1,4]dioxino[2,3-g]isoquinolin-6-yl)-2-methoxyphenol is sourced from PubChem (CID 5028165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).