ethyl 4-[(6-chloro-5,7-dimethyl-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate

C19H23ClN2O4 — CID 3562982

IUPACethyl 4-[(6-chloro-5,7-dimethyl-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(=O)oc3cc(C)c(Cl)c(C)c23)CC1
InChIInChI=1S/C19H23ClN2O4/c1-4-25-19(24)22-7-5-21(6-8-22)11-14-10-16(23)26-15-9-12(2)18(20)13(3)17(14)15/h9-10H,4-8,11H2,1-3H3
InChIKeyVGHUPFQUNFDRSS-UHFFFAOYSA-N
MW378.86 g/mol
LogP3.34
Rot. Bonds3

About ethyl 4-[(6-chloro-5,7-dimethyl-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate

ethyl 4-[(6-chloro-5,7-dimethyl-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate (PubChem CID 3562982) has the molecular formula C19H23ClN2O4 and a molecular weight of 378.86 g/mol. Its IUPAC name is ethyl 4-[(6-chloro-5,7-dimethyl-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(6-chloro-5,7-dimethyl-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate
PubChem CID3562982
Molecular FormulaC19H23ClN2O4
Molecular Weight378.86 g/mol
Exact Mass378.13
IUPAC Nameethyl 4-[(6-chloro-5,7-dimethyl-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(=O)oc3cc(C)c(Cl)c(C)c23)CC1
InChIInChI=1S/C19H23ClN2O4/c1-4-25-19(24)22-7-5-21(6-8-22)11-14-10-16(23)26-15-9-12(2)18(20)13(3)17(14)15/h9-10H,4-8,11H2,1-3H3
InChIKeyVGHUPFQUNFDRSS-UHFFFAOYSA-N
XLogP3.34
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-chloro-5,7-dimethyl-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(6-chloro-5,7-dimethyl-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate (CID 3562982) is ethyl 4-[(6-chloro-5,7-dimethyl-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(6-chloro-5,7-dimethyl-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(6-chloro-5,7-dimethyl-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2cc(=O)oc3cc(C)c(Cl)c(C)c23)CC1.
What is the InChIKey of ethyl 4-[(6-chloro-5,7-dimethyl-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate?
The InChIKey is VGHUPFQUNFDRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O4/c1-4-25-19(24)22-7-5-21(6-8-22)11-14-10-16(23)26-15-9-12(2)18(20)13(3)17(14)15/h9-10H,4-8,11H2,1-3H3.
What are the key properties of ethyl 4-[(6-chloro-5,7-dimethyl-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate?
ethyl 4-[(6-chloro-5,7-dimethyl-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate has a molecular weight of 378.86 g/mol, XLogP of 3.34, 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-5,7-dimethyl-2-oxochromen-4-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 3562982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).