5,7-dihydroxy-4-methyl-3-(4-prop-2-enoylpiperazin-1-yl)chromen-2-one

C17H18N2O5 — CID 45104423

IUPAC5,7-dihydroxy-4-methyl-3-(4-prop-2-enoylpiperazin-1-yl)chromen-2-one
SMILESC=CC(=O)N1CCN(c2c(C)c3c(O)cc(O)cc3oc2=O)CC1
InChIInChI=1S/C17H18N2O5/c1-3-14(22)18-4-6-19(7-5-18)16-10(2)15-12(21)8-11(20)9-13(15)24-17(16)23/h3,8-9,20-21H,1,4-7H2,2H3
InChIKeyJHLYNYOFTITACS-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.35
Rot. Bonds2

About 5,7-dihydroxy-4-methyl-3-(4-prop-2-enoylpiperazin-1-yl)chromen-2-one

5,7-dihydroxy-4-methyl-3-(4-prop-2-enoylpiperazin-1-yl)chromen-2-one (PubChem CID 45104423) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 5,7-dihydroxy-4-methyl-3-(4-prop-2-enoylpiperazin-1-yl)chromen-2-one.

Molecular Properties

Compound Name5,7-dihydroxy-4-methyl-3-(4-prop-2-enoylpiperazin-1-yl)chromen-2-one
PubChem CID45104423
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name5,7-dihydroxy-4-methyl-3-(4-prop-2-enoylpiperazin-1-yl)chromen-2-one
SMILESC=CC(=O)N1CCN(c2c(C)c3c(O)cc(O)cc3oc2=O)CC1
InChIInChI=1S/C17H18N2O5/c1-3-14(22)18-4-6-19(7-5-18)16-10(2)15-12(21)8-11(20)9-13(15)24-17(16)23/h3,8-9,20-21H,1,4-7H2,2H3
InChIKeyJHLYNYOFTITACS-UHFFFAOYSA-N
XLogP1.35
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5,7-dihydroxy-4-methyl-3-(4-prop-2-enoylpiperazin-1-yl)chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-4-methyl-3-(4-prop-2-enoylpiperazin-1-yl)chromen-2-one?
The IUPAC name of 5,7-dihydroxy-4-methyl-3-(4-prop-2-enoylpiperazin-1-yl)chromen-2-one (CID 45104423) is 5,7-dihydroxy-4-methyl-3-(4-prop-2-enoylpiperazin-1-yl)chromen-2-one.
What is the SMILES notation for 5,7-dihydroxy-4-methyl-3-(4-prop-2-enoylpiperazin-1-yl)chromen-2-one?
The canonical SMILES for 5,7-dihydroxy-4-methyl-3-(4-prop-2-enoylpiperazin-1-yl)chromen-2-one is C=CC(=O)N1CCN(c2c(C)c3c(O)cc(O)cc3oc2=O)CC1.
What is the InChIKey of 5,7-dihydroxy-4-methyl-3-(4-prop-2-enoylpiperazin-1-yl)chromen-2-one?
The InChIKey is JHLYNYOFTITACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-3-14(22)18-4-6-19(7-5-18)16-10(2)15-12(21)8-11(20)9-13(15)24-17(16)23/h3,8-9,20-21H,1,4-7H2,2H3.
What are the key properties of 5,7-dihydroxy-4-methyl-3-(4-prop-2-enoylpiperazin-1-yl)chromen-2-one?
5,7-dihydroxy-4-methyl-3-(4-prop-2-enoylpiperazin-1-yl)chromen-2-one has a molecular weight of 330.34 g/mol, XLogP of 1.35, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-4-methyl-3-(4-prop-2-enoylpiperazin-1-yl)chromen-2-one is sourced from PubChem (CID 45104423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).