5,7-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one

C25H28N2O2 — CID 665940

IUPAC5,7-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCc1cc(C)c2c(CN3CCN(CC=Cc4ccccc4)CC3)cc(=O)oc2c1
InChIInChI=1S/C25H28N2O2/c1-19-15-20(2)25-22(17-24(28)29-23(25)16-19)18-27-13-11-26(12-14-27)10-6-9-21-7-4-3-5-8-21/h3-9,15-17H,10-14,18H2,1-2H3
InChIKeyXWDDRFBFMPHBAZ-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.24
Rot. Bonds5

About 5,7-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one

5,7-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one (PubChem CID 665940) has the molecular formula C25H28N2O2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 5,7-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name5,7-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one
PubChem CID665940
Molecular FormulaC25H28N2O2
Molecular Weight388.51 g/mol
Exact Mass388.22
IUPAC Name5,7-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one
SMILESCc1cc(C)c2c(CN3CCN(CC=Cc4ccccc4)CC3)cc(=O)oc2c1
InChIInChI=1S/C25H28N2O2/c1-19-15-20(2)25-22(17-24(28)29-23(25)16-19)18-27-13-11-26(12-14-27)10-6-9-21-7-4-3-5-8-21/h3-9,15-17H,10-14,18H2,1-2H3
InChIKeyXWDDRFBFMPHBAZ-UHFFFAOYSA-N
XLogP4.24
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-ylmethyl)-5,7-dimethylchromen-2-one
CID 17250960
7-methoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one
CID 3570603
6-hydroxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]chromen-2-one
CID 2036508
1-[(2-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1377377
4-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-5,7-dimethylchromen-2-one
CID 17251008
1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 1376911
1-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine;oxalic acid
CID 163327108
4-[(4-benzylpiperazine-1,4-diium-1-yl)methyl]-5,7-dimethylchromen-2-one
CID 2002584
(3,5-dimethylphenyl)-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 4649458
6-chloro-7-methyl-4-[[1-[(E)-3-phenylprop-2-enyl]piperidin-4-yl]amino]chromen-2-one
CID 20817848
2-oxo-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-ium-1-yl]methyl]chromen-6-olate
CID 44666490
5,7-dimethyl-4-[(2-methylpiperidin-1-yl)methyl]chromen-2-one
CID 4973102

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 5,7-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one (CID 665940) is 5,7-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 5,7-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 5,7-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one is Cc1cc(C)c2c(CN3CCN(CC=Cc4ccccc4)CC3)cc(=O)oc2c1.
What is the InChIKey of 5,7-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one?
The InChIKey is XWDDRFBFMPHBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2/c1-19-15-20(2)25-22(17-24(28)29-23(25)16-19)18-27-13-11-26(12-14-27)10-6-9-21-7-4-3-5-8-21/h3-9,15-17H,10-14,18H2,1-2H3.
What are the key properties of 5,7-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one?
5,7-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one has a molecular weight of 388.51 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 665940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).