2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)chromen-4-one

C22H23ClNO5+ — CID 170315549

IUPAC2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)chromen-4-one
SMILESC[N+]1(C)CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
InChIInChI=1S/C22H22ClNO5/c1-24(2)8-7-13(18(28)11-24)20-15(25)9-16(26)21-17(27)10-19(29-22(20)21)12-5-3-4-6-14(12)23/h3-6,9-10,13,18,28H,7-8,11H2,1-2H3,(H-,25,26,27)/p+1
InChIKeyQNESJIAWNLRXBJ-UHFFFAOYSA-O
MW416.88 g/mol
LogP3.45
Rot. Bonds2

About 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)chromen-4-one

2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)chromen-4-one (PubChem CID 170315549) has the molecular formula C22H23ClNO5+ and a molecular weight of 416.88 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)chromen-4-one.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)chromen-4-one
PubChem CID170315549
Molecular FormulaC22H23ClNO5+
Molecular Weight416.88 g/mol
Exact Mass416.13
IUPAC Name2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)chromen-4-one
SMILESC[N+]1(C)CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1
InChIInChI=1S/C22H22ClNO5/c1-24(2)8-7-13(18(28)11-24)20-15(25)9-16(26)21-17(27)10-19(29-22(20)21)12-5-3-4-6-14(12)23/h3-6,9-10,13,18,28H,7-8,11H2,1-2H3,(H-,25,26,27)/p+1
InChIKeyQNESJIAWNLRXBJ-UHFFFAOYSA-O
XLogP3.45
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.88
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)chromen-4-one?
The IUPAC name of 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)chromen-4-one (CID 170315549) is 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)chromen-4-one.
What is the SMILES notation for 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)chromen-4-one?
The canonical SMILES for 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)chromen-4-one is C[N+]1(C)CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1.
What is the InChIKey of 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)chromen-4-one?
The InChIKey is QNESJIAWNLRXBJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22ClNO5/c1-24(2)8-7-13(18(28)11-24)20-15(25)9-16(26)21-17(27)10-19(29-22(20)21)12-5-3-4-6-14(12)23/h3-6,9-10,13,18,28H,7-8,11H2,1-2H3,(H-,25,26,27)/p+1.
What are the key properties of 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)chromen-4-one?
2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)chromen-4-one has a molecular weight of 416.88 g/mol, XLogP of 3.45, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)chromen-4-one is sourced from PubChem (CID 170315549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).