ethyl 4-[(6-hydroxy-2-oxo-7-phenylchromen-4-yl)methyl]piperazine-1-carboxylate

C23H24N2O5 — CID 5152920

IUPACethyl 4-[(6-hydroxy-2-oxo-7-phenylchromen-4-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(=O)oc3cc(-c4ccccc4)c(O)cc23)CC1
InChIInChI=1S/C23H24N2O5/c1-2-29-23(28)25-10-8-24(9-11-25)15-17-12-22(27)30-21-14-18(20(26)13-19(17)21)16-6-4-3-5-7-16/h3-7,12-14,26H,2,8-11,15H2,1H3
InChIKeyARXJJTDXXSSQTQ-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.44
Rot. Bonds4

About ethyl 4-[(6-hydroxy-2-oxo-7-phenylchromen-4-yl)methyl]piperazine-1-carboxylate

ethyl 4-[(6-hydroxy-2-oxo-7-phenylchromen-4-yl)methyl]piperazine-1-carboxylate (PubChem CID 5152920) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is ethyl 4-[(6-hydroxy-2-oxo-7-phenylchromen-4-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(6-hydroxy-2-oxo-7-phenylchromen-4-yl)methyl]piperazine-1-carboxylate
PubChem CID5152920
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Nameethyl 4-[(6-hydroxy-2-oxo-7-phenylchromen-4-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(=O)oc3cc(-c4ccccc4)c(O)cc23)CC1
InChIInChI=1S/C23H24N2O5/c1-2-29-23(28)25-10-8-24(9-11-25)15-17-12-22(27)30-21-14-18(20(26)13-19(17)21)16-6-4-3-5-7-16/h3-7,12-14,26H,2,8-11,15H2,1H3
InChIKeyARXJJTDXXSSQTQ-UHFFFAOYSA-N
XLogP3.44
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-benzoylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 9223197
4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263
ethyl 4-[(6-chloro-5,7-dimethyl-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate
CID 3562982
N-methyl-2-[4-[(7-methyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 46367791
ethyl 4-[(2-bromophenyl)methyl]piperazine-1-carboxylate
CID 782501
ethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate
CID 3471245
4-[(4-benzylpiperazin-1-yl)methyl]-6-ethoxychromen-2-one
CID 6463453
4-[[bis(2-methylpropyl)amino]methyl]-6-hydroxy-7-phenylchromen-2-one
CID 2006230
6-ethyl-7-hydroxy-4-[[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]methyl]chromen-2-one
CID 86977980
4-(azepan-1-ylmethyl)-6-ethyl-7-hydroxychromen-2-one
CID 6215531
2-[4-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]-N,N-diethylacetamide
CID 86913191
6-ethyl-7-hydroxy-4-[[4-[hydroxy(phenyl)methyl]piperidin-1-yl]methyl]chromen-2-one
CID 55520069

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-hydroxy-2-oxo-7-phenylchromen-4-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(6-hydroxy-2-oxo-7-phenylchromen-4-yl)methyl]piperazine-1-carboxylate (CID 5152920) is ethyl 4-[(6-hydroxy-2-oxo-7-phenylchromen-4-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(6-hydroxy-2-oxo-7-phenylchromen-4-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(6-hydroxy-2-oxo-7-phenylchromen-4-yl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2cc(=O)oc3cc(-c4ccccc4)c(O)cc23)CC1.
What is the InChIKey of ethyl 4-[(6-hydroxy-2-oxo-7-phenylchromen-4-yl)methyl]piperazine-1-carboxylate?
The InChIKey is ARXJJTDXXSSQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-2-29-23(28)25-10-8-24(9-11-25)15-17-12-22(27)30-21-14-18(20(26)13-19(17)21)16-6-4-3-5-7-16/h3-7,12-14,26H,2,8-11,15H2,1H3.
What are the key properties of ethyl 4-[(6-hydroxy-2-oxo-7-phenylchromen-4-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(6-hydroxy-2-oxo-7-phenylchromen-4-yl)methyl]piperazine-1-carboxylate has a molecular weight of 408.45 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-hydroxy-2-oxo-7-phenylchromen-4-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 5152920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).