2-oxo-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl]chromen-6-olate

C23H24N2O3 — CID 44666490

IUPAC2-oxo-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl]chromen-6-olate
SMILESO=c1cc(C[NH+]2CCN(C/C=C/c3ccccc3)CC2)c2cc([O-])ccc2o1
InChIInChI=1S/C23H24N2O3/c26-20-8-9-22-21(16-20)19(15-23(27)28-22)17-25-13-11-24(12-14-25)10-4-7-18-5-2-1-3-6-18/h1-9,15-16,26H,10-14,17H2/b7-4+
InChIKeyZZRKUYUTTGDFAH-QPJJXVBHSA-N
MW376.46 g/mol
LogP1.28
Rot. Bonds5

About 2-oxo-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl]chromen-6-olate

2-oxo-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl]chromen-6-olate (PubChem CID 44666490) has the molecular formula C23H24N2O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-oxo-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl]chromen-6-olate.

Molecular Properties

Compound Name2-oxo-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl]chromen-6-olate
PubChem CID44666490
Molecular FormulaC23H24N2O3
Molecular Weight376.46 g/mol
Exact Mass376.18
IUPAC Name2-oxo-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl]chromen-6-olate
SMILESO=c1cc(C[NH+]2CCN(C/C=C/c3ccccc3)CC2)c2cc([O-])ccc2o1
InChIInChI=1S/C23H24N2O3/c26-20-8-9-22-21(16-20)19(15-23(27)28-22)17-25-13-11-24(12-14-25)10-4-7-18-5-2-1-3-6-18/h1-9,15-16,26H,10-14,17H2/b7-4+
InChIKeyZZRKUYUTTGDFAH-QPJJXVBHSA-N
XLogP1.28
TPSA60.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-oxo-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl]chromen-6-olate with MolForge

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Related Compounds

6-hydroxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]chromen-2-one
CID 2036508
4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate
CID 44666462
1-[[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]methyl]benzo[f]chromen-3-one
CID 7660391
7-methoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one
CID 3570603
5,7-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one
CID 665940
4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxo-7-phenylchromen-6-olate
CID 44664023
4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2655633
7,8-dimethyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one
CID 2690568
6-(4-methylcyclohexa-1,3-dien-1-yl)-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one
CID 142842603
6-ethyl-4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-2-oxochromen-7-olate
CID 44665826
6-chloro-7-methyl-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one
CID 20817848
1-[(E)-3-phenylprop-2-enyl]azepane
CID 10867670

Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl]chromen-6-olate?
The IUPAC name of 2-oxo-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl]chromen-6-olate (CID 44666490) is 2-oxo-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl]chromen-6-olate.
What is the SMILES notation for 2-oxo-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl]chromen-6-olate?
The canonical SMILES for 2-oxo-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl]chromen-6-olate is O=c1cc(C[NH+]2CCN(C/C=C/c3ccccc3)CC2)c2cc([O-])ccc2o1.
What is the InChIKey of 2-oxo-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl]chromen-6-olate?
The InChIKey is ZZRKUYUTTGDFAH-QPJJXVBHSA-N. The full InChI is InChI=1S/C23H24N2O3/c26-20-8-9-22-21(16-20)19(15-23(27)28-22)17-25-13-11-24(12-14-25)10-4-7-18-5-2-1-3-6-18/h1-9,15-16,26H,10-14,17H2/b7-4+.
What are the key properties of 2-oxo-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl]chromen-6-olate?
2-oxo-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl]chromen-6-olate has a molecular weight of 376.46 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl]chromen-6-olate is sourced from PubChem (CID 44666490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).