5,7-dihydroxy-8-[(2R)-1-methylpiperidin-2-yl]-2-phenylchromen-4-one

C21H21NO4 — CID 57342709

IUPAC5,7-dihydroxy-8-[(2R)-1-methylpiperidin-2-yl]-2-phenylchromen-4-one
SMILESCN1CCCC[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C21H21NO4/c1-22-10-6-5-9-14(22)19-15(23)11-16(24)20-17(25)12-18(26-21(19)20)13-7-3-2-4-8-13/h2-4,7-8,11-12,14,23-24H,5-6,9-10H2,1H3/t14-/m1/s1
InChIKeyBBZGOLNDVQZCIH-CQSZACIVSA-N
MW351.40 g/mol
LogP4.03
Rot. Bonds2

About 5,7-dihydroxy-8-[(2R)-1-methylpiperidin-2-yl]-2-phenylchromen-4-one

5,7-dihydroxy-8-[(2R)-1-methylpiperidin-2-yl]-2-phenylchromen-4-one (PubChem CID 57342709) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 5,7-dihydroxy-8-[(2R)-1-methylpiperidin-2-yl]-2-phenylchromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-8-[(2R)-1-methylpiperidin-2-yl]-2-phenylchromen-4-one
PubChem CID57342709
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name5,7-dihydroxy-8-[(2R)-1-methylpiperidin-2-yl]-2-phenylchromen-4-one
SMILESCN1CCCC[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIInChI=1S/C21H21NO4/c1-22-10-6-5-9-14(22)19-15(23)11-16(24)20-17(25)12-18(26-21(19)20)13-7-3-2-4-8-13/h2-4,7-8,11-12,14,23-24H,5-6,9-10H2,1H3/t14-/m1/s1
InChIKeyBBZGOLNDVQZCIH-CQSZACIVSA-N
XLogP4.03
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-8-[(2R)-1-methylpiperidin-2-yl]-2-phenylchromen-4-one?
The IUPAC name of 5,7-dihydroxy-8-[(2R)-1-methylpiperidin-2-yl]-2-phenylchromen-4-one (CID 57342709) is 5,7-dihydroxy-8-[(2R)-1-methylpiperidin-2-yl]-2-phenylchromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-8-[(2R)-1-methylpiperidin-2-yl]-2-phenylchromen-4-one?
The canonical SMILES for 5,7-dihydroxy-8-[(2R)-1-methylpiperidin-2-yl]-2-phenylchromen-4-one is CN1CCCC[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12.
What is the InChIKey of 5,7-dihydroxy-8-[(2R)-1-methylpiperidin-2-yl]-2-phenylchromen-4-one?
The InChIKey is BBZGOLNDVQZCIH-CQSZACIVSA-N. The full InChI is InChI=1S/C21H21NO4/c1-22-10-6-5-9-14(22)19-15(23)11-16(24)20-17(25)12-18(26-21(19)20)13-7-3-2-4-8-13/h2-4,7-8,11-12,14,23-24H,5-6,9-10H2,1H3/t14-/m1/s1.
What are the key properties of 5,7-dihydroxy-8-[(2R)-1-methylpiperidin-2-yl]-2-phenylchromen-4-one?
5,7-dihydroxy-8-[(2R)-1-methylpiperidin-2-yl]-2-phenylchromen-4-one has a molecular weight of 351.40 g/mol, XLogP of 4.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-8-[(2R)-1-methylpiperidin-2-yl]-2-phenylchromen-4-one is sourced from PubChem (CID 57342709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).