ethyl 4-[(6-chloro-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate

C17H19ClN2O4 — CID 667281

IUPACethyl 4-[(6-chloro-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(=O)oc3ccc(Cl)cc23)CC1
InChIInChI=1S/C17H19ClN2O4/c1-2-23-17(22)20-7-5-19(6-8-20)11-12-9-16(21)24-15-4-3-13(18)10-14(12)15/h3-4,9-10H,2,5-8,11H2,1H3
InChIKeyVONSKKTWEXGWOD-UHFFFAOYSA-N
MW350.80 g/mol
LogP2.72
Rot. Bonds3

About ethyl 4-[(6-chloro-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate

ethyl 4-[(6-chloro-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate (PubChem CID 667281) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is ethyl 4-[(6-chloro-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(6-chloro-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate
PubChem CID667281
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Nameethyl 4-[(6-chloro-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(=O)oc3ccc(Cl)cc23)CC1
InChIInChI=1S/C17H19ClN2O4/c1-2-23-17(22)20-7-5-19(6-8-20)11-12-9-16(21)24-15-4-3-13(18)10-14(12)15/h3-4,9-10H,2,5-8,11H2,1H3
InChIKeyVONSKKTWEXGWOD-UHFFFAOYSA-N
XLogP2.72
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[(6-chloro-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate 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 ethyl 4-[(6-chloro-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(6-chloro-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate (CID 667281) is ethyl 4-[(6-chloro-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(6-chloro-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(6-chloro-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2cc(=O)oc3ccc(Cl)cc23)CC1.
What is the InChIKey of ethyl 4-[(6-chloro-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate?
The InChIKey is VONSKKTWEXGWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c1-2-23-17(22)20-7-5-19(6-8-20)11-12-9-16(21)24-15-4-3-13(18)10-14(12)15/h3-4,9-10H,2,5-8,11H2,1H3.
What are the key properties of ethyl 4-[(6-chloro-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(6-chloro-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate has a molecular weight of 350.80 g/mol, XLogP of 2.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-chloro-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 667281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).