2-[(E)-2-(2,6-dichlorophenyl)ethenyl]-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]chromen-4-one

C23H21Cl2NO6 — CID 177371045

IUPAC2-[(E)-2-(2,6-dichlorophenyl)ethenyl]-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]chromen-4-one
SMILESC[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1
InChIInChI=1S/C23H21Cl2NO6/c1-26(31)8-7-14(20(30)11-26)21-18(28)10-19(29)22-17(27)9-12(32-23(21)22)5-6-13-15(24)3-2-4-16(13)25/h2-6,9-10,14,20,28-30H,7-8,11H2,1H3/b6-5+/t14-,20+,26?/m0/s1
InChIKeyJGKFGAXBENDJSP-YQGNQTSOSA-N
MW478.33 g/mol
LogP4.47
Rot. Bonds3

About 2-[(E)-2-(2,6-dichlorophenyl)ethenyl]-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]chromen-4-one

2-[(E)-2-(2,6-dichlorophenyl)ethenyl]-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]chromen-4-one (PubChem CID 177371045) has the molecular formula C23H21Cl2NO6 and a molecular weight of 478.33 g/mol. Its IUPAC name is 2-[(E)-2-(2,6-dichlorophenyl)ethenyl]-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]chromen-4-one.

Molecular Properties

Compound Name2-[(E)-2-(2,6-dichlorophenyl)ethenyl]-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]chromen-4-one
PubChem CID177371045
Molecular FormulaC23H21Cl2NO6
Molecular Weight478.33 g/mol
Exact Mass477.07
IUPAC Name2-[(E)-2-(2,6-dichlorophenyl)ethenyl]-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]chromen-4-one
SMILESC[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1
InChIInChI=1S/C23H21Cl2NO6/c1-26(31)8-7-14(20(30)11-26)21-18(28)10-19(29)22-17(27)9-12(32-23(21)22)5-6-13-15(24)3-2-4-16(13)25/h2-6,9-10,14,20,28-30H,7-8,11H2,1H3/b6-5+/t14-,20+,26?/m0/s1
InChIKeyJGKFGAXBENDJSP-YQGNQTSOSA-N
XLogP4.47
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.33
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(2-chloro-6-fluorophenyl)ethenyl]-5-hydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]-7-methoxychromen-4-one
CID 177371046
2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)chromen-4-one
CID 170315549
2-(2-chlorophenyl)-5,7-dihydroxy-8-(2-hydroxycycloheptyl)chromen-4-one
CID 123219911
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one
CID 5287969
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;methane
CID 56676302
2-(2-chloro-6-fluorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 89261846
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-(4-hydroxyphenyl)pyrrolidin-3-yl]chromen-4-one
CID 131728678
(2S,3R)-3-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpyrrolidine-2-carboxylic acid
CID 66933768
5,7-dihydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-8-methylchromen-4-one
CID 177437467
2-(2-chloro-4-hydroxyphenyl)-5,7-dihydroxy-8-[2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933902
2-(3-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-methylpyrrolidin-3-yl]chromen-4-one
CID 66933697
2-[(2Z,4Z)-2-chlorohepta-2,4-dien-3-yl]-5,7-dihydroxy-8-(3-hydroxypiperidin-4-yl)chromen-4-one
CID 142220758

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2,6-dichlorophenyl)ethenyl]-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]chromen-4-one?
The IUPAC name of 2-[(E)-2-(2,6-dichlorophenyl)ethenyl]-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]chromen-4-one (CID 177371045) is 2-[(E)-2-(2,6-dichlorophenyl)ethenyl]-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]chromen-4-one.
What is the SMILES notation for 2-[(E)-2-(2,6-dichlorophenyl)ethenyl]-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]chromen-4-one?
The canonical SMILES for 2-[(E)-2-(2,6-dichlorophenyl)ethenyl]-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]chromen-4-one is C[N+]1([O-])CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1.
What is the InChIKey of 2-[(E)-2-(2,6-dichlorophenyl)ethenyl]-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]chromen-4-one?
The InChIKey is JGKFGAXBENDJSP-YQGNQTSOSA-N. The full InChI is InChI=1S/C23H21Cl2NO6/c1-26(31)8-7-14(20(30)11-26)21-18(28)10-19(29)22-17(27)9-12(32-23(21)22)5-6-13-15(24)3-2-4-16(13)25/h2-6,9-10,14,20,28-30H,7-8,11H2,1H3/b6-5+/t14-,20+,26?/m0/s1.
What are the key properties of 2-[(E)-2-(2,6-dichlorophenyl)ethenyl]-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]chromen-4-one?
2-[(E)-2-(2,6-dichlorophenyl)ethenyl]-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]chromen-4-one has a molecular weight of 478.33 g/mol, XLogP of 4.47, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2,6-dichlorophenyl)ethenyl]-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methyl-1-oxidopiperidin-1-ium-4-yl]chromen-4-one is sourced from PubChem (CID 177371045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).