2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate

C24H29ClN2O7 — CID 110180794

IUPAC2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate
SMILESCOc1cc(C(=O)N2CCN(CCOC(=O)COc3ccc(Cl)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C24H29ClN2O7/c1-30-20-14-17(15-21(31-2)23(20)32-3)24(29)27-10-8-26(9-11-27)12-13-33-22(28)16-34-19-6-4-18(25)5-7-19/h4-7,14-15H,8-13,16H2,1-3H3
InChIKeyYADMKKXUCGKNFE-UHFFFAOYSA-N
MW492.96 g/mol
LogP2.75
Rot. Bonds10

About 2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate

2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate (PubChem CID 110180794) has the molecular formula C24H29ClN2O7 and a molecular weight of 492.96 g/mol. Its IUPAC name is 2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate
PubChem CID110180794
Molecular FormulaC24H29ClN2O7
Molecular Weight492.96 g/mol
Exact Mass492.17
IUPAC Name2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate
SMILESCOc1cc(C(=O)N2CCN(CCOC(=O)COc3ccc(Cl)cc3)CC2)cc(OC)c1OC
InChIInChI=1S/C24H29ClN2O7/c1-30-20-14-17(15-21(31-2)23(20)32-3)24(29)27-10-8-26(9-11-27)12-13-33-22(28)16-34-19-6-4-18(25)5-7-19/h4-7,14-15H,8-13,16H2,1-3H3
InChIKeyYADMKKXUCGKNFE-UHFFFAOYSA-N
XLogP2.75
TPSA86.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 27847337
[4-(2-phenoxyethyl)piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 27846975
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-[4-(difluoromethoxy)-3-methoxyphenyl]methanone
CID 27847235
2-(4-methoxyphenoxy)-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethanone
CID 2877882
[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone
CID 9100615
(3,5-dichlorophenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 55556525
1-(3-methoxyphenyl)-3-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]propan-1-one
CID 110180457
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-(4-chlorophenoxy)acetate
CID 35943053
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 108535354
(2-aminophenyl)-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]methanone;dihydrochloride
CID 119946209
[4-[2-(4-chlorophenyl)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 21275342
[4-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 71571421

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate?
The IUPAC name of 2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate (CID 110180794) is 2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate.
What is the SMILES notation for 2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate?
The canonical SMILES for 2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate is COc1cc(C(=O)N2CCN(CCOC(=O)COc3ccc(Cl)cc3)CC2)cc(OC)c1OC.
What is the InChIKey of 2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate?
The InChIKey is YADMKKXUCGKNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN2O7/c1-30-20-14-17(15-21(31-2)23(20)32-3)24(29)27-10-8-26(9-11-27)12-13-33-22(28)16-34-19-6-4-18(25)5-7-19/h4-7,14-15H,8-13,16H2,1-3H3.
What are the key properties of 2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate?
2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate has a molecular weight of 492.96 g/mol, XLogP of 2.75, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]ethyl 2-(4-chlorophenoxy)acetate is sourced from PubChem (CID 110180794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).