ethyl 4-[(3-oxobenzo[f]chromen-1-yl)methyl]piperazine-1-carboxylate

C21H22N2O4 — CID 665596

IUPACethyl 4-[(3-oxobenzo[f]chromen-1-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(=O)oc3ccc4ccccc4c23)CC1
InChIInChI=1S/C21H22N2O4/c1-2-26-21(25)23-11-9-22(10-12-23)14-16-13-19(24)27-18-8-7-15-5-3-4-6-17(15)20(16)18/h3-8,13H,2,9-12,14H2,1H3
InChIKeyQTFHQZQJCNULDM-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.22
Rot. Bonds3

About ethyl 4-[(3-oxobenzo[f]chromen-1-yl)methyl]piperazine-1-carboxylate

ethyl 4-[(3-oxobenzo[f]chromen-1-yl)methyl]piperazine-1-carboxylate (PubChem CID 665596) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is ethyl 4-[(3-oxobenzo[f]chromen-1-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-oxobenzo[f]chromen-1-yl)methyl]piperazine-1-carboxylate
PubChem CID665596
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Nameethyl 4-[(3-oxobenzo[f]chromen-1-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(=O)oc3ccc4ccccc4c23)CC1
InChIInChI=1S/C21H22N2O4/c1-2-26-21(25)23-11-9-22(10-12-23)14-16-13-19(24)27-18-8-7-15-5-3-4-6-17(15)20(16)18/h3-8,13H,2,9-12,14H2,1H3
InChIKeyQTFHQZQJCNULDM-UHFFFAOYSA-N
XLogP3.22
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-oxobenzo[f]chromen-1-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3-oxobenzo[f]chromen-1-yl)methyl]piperazine-1-carboxylate (CID 665596) is ethyl 4-[(3-oxobenzo[f]chromen-1-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3-oxobenzo[f]chromen-1-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3-oxobenzo[f]chromen-1-yl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2cc(=O)oc3ccc4ccccc4c23)CC1.
What is the InChIKey of ethyl 4-[(3-oxobenzo[f]chromen-1-yl)methyl]piperazine-1-carboxylate?
The InChIKey is QTFHQZQJCNULDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-2-26-21(25)23-11-9-22(10-12-23)14-16-13-19(24)27-18-8-7-15-5-3-4-6-17(15)20(16)18/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of ethyl 4-[(3-oxobenzo[f]chromen-1-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(3-oxobenzo[f]chromen-1-yl)methyl]piperazine-1-carboxylate has a molecular weight of 366.42 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-oxobenzo[f]chromen-1-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 665596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).