ethyl 4-[[5-chloro-6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]piperazine-1-carboxylate

C22H21Cl2N3O5 — CID 10344988

IUPACethyl 4-[[5-chloro-6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cn2c(=O)oc3cc(C(=O)c4ccccc4Cl)c(Cl)cc32)CC1
InChIInChI=1S/C22H21Cl2N3O5/c1-2-31-21(29)26-9-7-25(8-10-26)13-27-18-12-17(24)15(11-19(18)32-22(27)30)20(28)14-5-3-4-6-16(14)23/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeySAEZTVWKENNKIL-UHFFFAOYSA-N
MW478.33 g/mol
LogP3.86
Rot. Bonds5

About ethyl 4-[[5-chloro-6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[5-chloro-6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]piperazine-1-carboxylate (PubChem CID 10344988) has the molecular formula C22H21Cl2N3O5 and a molecular weight of 478.33 g/mol. Its IUPAC name is ethyl 4-[[5-chloro-6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-chloro-6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]piperazine-1-carboxylate
PubChem CID10344988
Molecular FormulaC22H21Cl2N3O5
Molecular Weight478.33 g/mol
Exact Mass477.09
IUPAC Nameethyl 4-[[5-chloro-6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cn2c(=O)oc3cc(C(=O)c4ccccc4Cl)c(Cl)cc32)CC1
InChIInChI=1S/C22H21Cl2N3O5/c1-2-31-21(29)26-9-7-25(8-10-26)13-27-18-12-17(24)15(11-19(18)32-22(27)30)20(28)14-5-3-4-6-16(14)23/h3-6,11-12H,2,7-10,13H2,1H3
InChIKeySAEZTVWKENNKIL-UHFFFAOYSA-N
XLogP3.86
TPSA84.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.33
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[5-chloro-6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

6-(2-chlorobenzoyl)-3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-methyl-1,3-benzoxazol-2-one
CID 11202437
6-(3-chlorobenzoyl)-5-methyl-3-[(4-phenylpiperazin-1-yl)methyl]-1,3-benzoxazol-2-one
CID 25111658
ethyl 3-[5-chloro-7-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanoate
CID 10927669
ethyl 4-[4-[(2-chlorophenyl)methyl]-2-methylfuro[3,2-b]pyrrole-5-carbonyl]piperazine-1-carboxylate
CID 42791658
6-(2-chlorobenzoyl)-3-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 10323416
ethyl 4-[(3-methyl-2-sulfanylidenebenzimidazol-1-yl)methyl]piperazine-1-carboxylate
CID 947679
3-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,3-benzoxazol-2-one
CID 9206469
ethyl 4-[4-[(2-oxo-1,3-benzoxazol-3-yl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 2077959
ethyl 4-[(2-carbamothioylphenyl)methyl]piperazine-1-carboxylate
CID 107877007
ethyl 4-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]piperazine-1-carboxylate chloride
CID 53352461
ethyl 4-[2-[(2-chlorobenzoyl)amino]acetyl]piperazine-1-carboxylate
CID 2622961
1-[(5-chloro-2-oxo-1,3-benzoxazol-3-yl)methyl]piperidine-4-carboxamide
CID 47023313

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-chloro-6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-chloro-6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]piperazine-1-carboxylate (CID 10344988) is ethyl 4-[[5-chloro-6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-chloro-6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-chloro-6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cn2c(=O)oc3cc(C(=O)c4ccccc4Cl)c(Cl)cc32)CC1.
What is the InChIKey of ethyl 4-[[5-chloro-6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]piperazine-1-carboxylate?
The InChIKey is SAEZTVWKENNKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O5/c1-2-31-21(29)26-9-7-25(8-10-26)13-27-18-12-17(24)15(11-19(18)32-22(27)30)20(28)14-5-3-4-6-16(14)23/h3-6,11-12H,2,7-10,13H2,1H3.
What are the key properties of ethyl 4-[[5-chloro-6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[5-chloro-6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]piperazine-1-carboxylate has a molecular weight of 478.33 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-chloro-6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 10344988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).