(9-ethenyl-9-hydroxyxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone

C21H22N2O3 — CID 46233522

IUPAC(9-ethenyl-9-hydroxyxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone
SMILESC=CC1(O)c2ccccc2Oc2cc(C(=O)N3CCN(C)CC3)ccc21
InChIInChI=1S/C21H22N2O3/c1-3-21(25)16-6-4-5-7-18(16)26-19-14-15(8-9-17(19)21)20(24)23-12-10-22(2)11-13-23/h3-9,14,25H,1,10-13H2,2H3
InChIKeyUJVYQSXGVVSQEY-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.60
Rot. Bonds2

About (9-ethenyl-9-hydroxyxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone

(9-ethenyl-9-hydroxyxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone (PubChem CID 46233522) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is (9-ethenyl-9-hydroxyxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(9-ethenyl-9-hydroxyxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone
PubChem CID46233522
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name(9-ethenyl-9-hydroxyxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone
SMILESC=CC1(O)c2ccccc2Oc2cc(C(=O)N3CCN(C)CC3)ccc21
InChIInChI=1S/C21H22N2O3/c1-3-21(25)16-6-4-5-7-18(16)26-19-14-15(8-9-17(19)21)20(24)23-12-10-22(2)11-13-23/h3-9,14,25H,1,10-13H2,2H3
InChIKeyUJVYQSXGVVSQEY-UHFFFAOYSA-N
XLogP2.60
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9-ethenyl-9-hydroxyxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of (9-ethenyl-9-hydroxyxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone (CID 46233522) is (9-ethenyl-9-hydroxyxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for (9-ethenyl-9-hydroxyxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for (9-ethenyl-9-hydroxyxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone is C=CC1(O)c2ccccc2Oc2cc(C(=O)N3CCN(C)CC3)ccc21.
What is the InChIKey of (9-ethenyl-9-hydroxyxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone?
The InChIKey is UJVYQSXGVVSQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-3-21(25)16-6-4-5-7-18(16)26-19-14-15(8-9-17(19)21)20(24)23-12-10-22(2)11-13-23/h3-9,14,25H,1,10-13H2,2H3.
What are the key properties of (9-ethenyl-9-hydroxyxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone?
(9-ethenyl-9-hydroxyxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone has a molecular weight of 350.42 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-ethenyl-9-hydroxyxanthen-3-yl)-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 46233522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).