ethyl 5-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-benzofuran-2-carboxylate

C22H20Cl2N2O4 — CID 118710630

IUPACethyl 5-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N3CCN(C(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1
InChIInChI=1S/C22H20Cl2N2O4/c1-2-29-22(28)19-13-14-12-15(6-7-18(14)30-19)25-8-10-26(11-9-25)21(27)20-16(23)4-3-5-17(20)24/h3-7,12-13H,2,8-11H2,1H3
InChIKeyAIWJSZPTYZKHGS-UHFFFAOYSA-N
MW447.32 g/mol
LogP4.88
Rot. Bonds4

About ethyl 5-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-benzofuran-2-carboxylate

ethyl 5-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-benzofuran-2-carboxylate (PubChem CID 118710630) has the molecular formula C22H20Cl2N2O4 and a molecular weight of 447.32 g/mol. Its IUPAC name is ethyl 5-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-benzofuran-2-carboxylate
PubChem CID118710630
Molecular FormulaC22H20Cl2N2O4
Molecular Weight447.32 g/mol
Exact Mass446.08
IUPAC Nameethyl 5-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1cc2cc(N3CCN(C(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1
InChIInChI=1S/C22H20Cl2N2O4/c1-2-29-22(28)19-13-14-12-15(6-7-18(14)30-19)25-8-10-26(11-9-25)21(27)20-16(23)4-3-5-17(20)24/h3-7,12-13H,2,8-11H2,1H3
InChIKeyAIWJSZPTYZKHGS-UHFFFAOYSA-N
XLogP4.88
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-[4-(3-chloropyrazine-2-carbonyl)piperazin-1-yl]-1-benzofuran-2-carboxylate
CID 118710581
ethyl 5-[4-(phenylcarbamothioyl)piperazin-1-yl]-1-benzofuran-2-carboxylate
CID 118721089
ethyl 5-[4-[3-(4-fluorophenyl)propanoyl]piperazin-1-yl]-1-benzofuran-2-carboxylate
CID 118710572
tert-butyl 4-(2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylate;5-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-1-benzofuran-2-carboxamide
CID 159071042
(2-chloro-6-fluorophenyl)-[4-(4-ethylphenyl)piperazin-1-yl]methanone
CID 113075915
tert-butyl 4-(2-carbamoyl-1-benzofuran-5-yl)piperazine-1-carboxylate
CID 11244883
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 113076851
2-amino-1-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-3-methylpentan-1-one;hydrochloride
CID 119743462
ethyl 4-(3-chlorophenyl)piperazine-1-carboxylate
CID 3591480
4-(4-chloro-2-ethoxycarbonyl-1-benzofuran-5-yl)piperazine-1-carboxylic acid
CID 142786054
ethyl 4-(1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 6457707
(5-chloro-1-benzofuran-2-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 9271230

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-benzofuran-2-carboxylate (CID 118710630) is ethyl 5-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-benzofuran-2-carboxylate is CCOC(=O)c1cc2cc(N3CCN(C(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1.
What is the InChIKey of ethyl 5-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-benzofuran-2-carboxylate?
The InChIKey is AIWJSZPTYZKHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O4/c1-2-29-22(28)19-13-14-12-15(6-7-18(14)30-19)25-8-10-26(11-9-25)21(27)20-16(23)4-3-5-17(20)24/h3-7,12-13H,2,8-11H2,1H3.
What are the key properties of ethyl 5-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-benzofuran-2-carboxylate?
ethyl 5-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-benzofuran-2-carboxylate has a molecular weight of 447.32 g/mol, XLogP of 4.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 118710630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).