ethyl 2-(4-chlorophenyl)-2-[4-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate

C26H27ClN2O6 — CID 24560524

IUPACethyl 2-(4-chlorophenyl)-2-[4-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate
SMILESCCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)COc2ccc3c(C)cc(=O)oc3c2)CC1
InChIInChI=1S/C26H27ClN2O6/c1-3-33-26(32)25(18-4-6-19(27)7-5-18)29-12-10-28(11-13-29)23(30)16-34-20-8-9-21-17(2)14-24(31)35-22(21)15-20/h4-9,14-15,25H,3,10-13,16H2,1-2H3
InChIKeyGMWIMCSLZZYUIS-UHFFFAOYSA-N
MW498.96 g/mol
LogP3.58
Rot. Bonds7

About ethyl 2-(4-chlorophenyl)-2-[4-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate

ethyl 2-(4-chlorophenyl)-2-[4-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate (PubChem CID 24560524) has the molecular formula C26H27ClN2O6 and a molecular weight of 498.96 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-2-[4-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-2-[4-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate
PubChem CID24560524
Molecular FormulaC26H27ClN2O6
Molecular Weight498.96 g/mol
Exact Mass498.16
IUPAC Nameethyl 2-(4-chlorophenyl)-2-[4-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate
SMILESCCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)COc2ccc3c(C)cc(=O)oc3c2)CC1
InChIInChI=1S/C26H27ClN2O6/c1-3-33-26(32)25(18-4-6-19(27)7-5-18)29-12-10-28(11-13-29)23(30)16-34-20-8-9-21-17(2)14-24(31)35-22(21)15-20/h4-9,14-15,25H,3,10-13,16H2,1-2H3
InChIKeyGMWIMCSLZZYUIS-UHFFFAOYSA-N
XLogP3.58
TPSA89.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.96
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 9020059
(4-methyl-2-oxochromen-7-yl) 2-(4-chlorophenoxy)acetate
CID 728525
4-methyl-7-(2-oxobutoxy)chromen-2-one
CID 62038518
(2,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 8778362
ethyl (2R)-2-(4-chlorophenyl)-2-pyrrolidin-1-ylacetate
CID 162420045
N-[1-(3,4-dichlorophenyl)ethyl]-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 42900895
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46100506
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
ethyl 4-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]hydrazinylidene]piperidine-1-carboxylate
CID 9412266
(6-chloroimidazo[1,2-a]pyridin-2-yl)methyl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 8858505
[(2R)-1-amino-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844178
6-methyl-1'-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108734544

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-2-[4-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-2-[4-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate (CID 24560524) is ethyl 2-(4-chlorophenyl)-2-[4-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-2-[4-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-2-[4-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate is CCOC(=O)C(c1ccc(Cl)cc1)N1CCN(C(=O)COc2ccc3c(C)cc(=O)oc3c2)CC1.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-2-[4-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate?
The InChIKey is GMWIMCSLZZYUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O6/c1-3-33-26(32)25(18-4-6-19(27)7-5-18)29-12-10-28(11-13-29)23(30)16-34-20-8-9-21-17(2)14-24(31)35-22(21)15-20/h4-9,14-15,25H,3,10-13,16H2,1-2H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-2-[4-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate?
ethyl 2-(4-chlorophenyl)-2-[4-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate has a molecular weight of 498.96 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-2-[4-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate is sourced from PubChem (CID 24560524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).