5-[(3,4-dichlorophenyl)methoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one

C22H20Cl2NO3+ — CID 7541846

IUPAC5-[(3,4-dichlorophenyl)methoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one
SMILESO=c1cc(C[NH+]2CCc3ccccc3C2)occ1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H19Cl2NO3/c23-19-6-5-15(9-20(19)24)13-28-22-14-27-18(10-21(22)26)12-25-8-7-16-3-1-2-4-17(16)11-25/h1-6,9-10,14H,7-8,11-13H2/p+1
InChIKeyATFCDLBRHYOKHS-UHFFFAOYSA-O
MW417.31 g/mol
LogP3.67
Rot. Bonds5

About 5-[(3,4-dichlorophenyl)methoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one

5-[(3,4-dichlorophenyl)methoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one (PubChem CID 7541846) has the molecular formula C22H20Cl2NO3+ and a molecular weight of 417.31 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one
PubChem CID7541846
Molecular FormulaC22H20Cl2NO3+
Molecular Weight417.31 g/mol
Exact Mass416.08
IUPAC Name5-[(3,4-dichlorophenyl)methoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one
SMILESO=c1cc(C[NH+]2CCc3ccccc3C2)occ1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H19Cl2NO3/c23-19-6-5-15(9-20(19)24)13-28-22-14-27-18(10-21(22)26)12-25-8-7-16-3-1-2-4-17(16)11-25/h1-6,9-10,14H,7-8,11-13H2/p+1
InChIKeyATFCDLBRHYOKHS-UHFFFAOYSA-O
XLogP3.67
TPSA43.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.31
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(3,4-dichlorophenyl)methoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one with MolForge

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Related Compounds

5-[(2,4-dichlorophenyl)methoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one
CID 7541859
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one
CID 7178461
2-[[4-(3-chlorophenyl)piperazin-1-ium-1-yl]methyl]-5-[(3-methylphenyl)methoxy]pyran-4-one
CID 7178437
5-[(4-chlorophenyl)methoxy]-2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)pyran-4-one
CID 42227041
2-(chloromethyl)-5-[(4-chlorophenyl)methoxy]pyran-4-one
CID 82063981
2-(aminomethyl)-5-[(3-chlorophenyl)methoxy]pyran-4-one
CID 82064016
2-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-[(4-methylphenyl)methoxy]pyran-4-one
CID 7178463
5-[(3,4-dichlorophenyl)methoxy]-4-oxo-N-pyridin-3-ylpyran-2-carboxamide
CID 45493609
methyl (2R)-2-[[5-[(3,4-dichlorophenyl)methoxy]-4-oxopyran-2-carbonyl]amino]propanoate
CID 124661591
5-[(2-chlorophenyl)methoxy]-2-(3,4-dihydro-2H-quinolin-1-ylmethyl)pyran-4-one
CID 7541832
(4-oxo-5-phenylmethoxypyran-2-yl)methyl 4-chlorobenzenesulfonate
CID 84563806
2-(2,3-dihydroindol-1-ylmethyl)-5-[[4-(trifluoromethyl)phenyl]methoxy]pyran-4-one
CID 7541840

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one (CID 7541846) is 5-[(3,4-dichlorophenyl)methoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one is O=c1cc(C[NH+]2CCc3ccccc3C2)occ1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one?
The InChIKey is ATFCDLBRHYOKHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H19Cl2NO3/c23-19-6-5-15(9-20(19)24)13-28-22-14-27-18(10-21(22)26)12-25-8-7-16-3-1-2-4-17(16)11-25/h1-6,9-10,14H,7-8,11-13H2/p+1.
What are the key properties of 5-[(3,4-dichlorophenyl)methoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one?
5-[(3,4-dichlorophenyl)methoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one has a molecular weight of 417.31 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methoxy]-2-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-ylmethyl)pyran-4-one is sourced from PubChem (CID 7541846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).