ethyl 4-[[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate

C24H22ClN3O5 — CID 144960958

IUPACethyl 4-[[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2C3CCC(O3)C2c2nc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C24H22ClN3O5/c1-2-31-24(30)14-5-9-16(10-6-14)26-22(29)19-17-11-12-18(32-17)20(19)23-27-21(28-33-23)13-3-7-15(25)8-4-13/h3-10,17-20H,2,11-12H2,1H3,(H,26,29)
InChIKeyXGPNZSACUUOIGW-UHFFFAOYSA-N
MW467.91 g/mol
LogP4.47
Rot. Bonds6

About ethyl 4-[[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate

ethyl 4-[[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate (PubChem CID 144960958) has the molecular formula C24H22ClN3O5 and a molecular weight of 467.91 g/mol. Its IUPAC name is ethyl 4-[[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
PubChem CID144960958
Molecular FormulaC24H22ClN3O5
Molecular Weight467.91 g/mol
Exact Mass467.12
IUPAC Nameethyl 4-[[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2C3CCC(O3)C2c2nc(-c3ccc(Cl)cc3)no2)cc1
InChIInChI=1S/C24H22ClN3O5/c1-2-31-24(30)14-5-9-16(10-6-14)26-22(29)19-17-11-12-18(32-17)20(19)23-27-21(28-33-23)13-3-7-15(25)8-4-13/h3-10,17-20H,2,11-12H2,1H3,(H,26,29)
InChIKeyXGPNZSACUUOIGW-UHFFFAOYSA-N
XLogP4.47
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.91
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)benzoate
CID 53429627
ethyl 4-[[1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]benzoate
CID 43933247
1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 22581244
ethyl 4-[[2-[5-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-oxo-1-pyridinyl]acetyl]amino]benzoate
CID 50837998
ethyl 4-[[4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109151140
N-[4-[5-[(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 93071646
1-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-ethoxyphenyl)piperidine-4-carboxamide
CID 38157053
ethyl 4-[[4-[(4-chlorophenyl)carbamoyl]pyrimidin-2-yl]amino]benzoate
CID 109317016
ethyl 3-(4-chlorophenyl)-5-(cyclopropanecarbonylamino)-1,2-oxazole-4-carboxylate
CID 108742821
1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
CID 22581243
ethyl 4-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]benzoate
CID 8885490
1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-ethylphenyl)piperidine-4-carboxamide
CID 22581235

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate (CID 144960958) is ethyl 4-[[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2C3CCC(O3)C2c2nc(-c3ccc(Cl)cc3)no2)cc1.
What is the InChIKey of ethyl 4-[[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate?
The InChIKey is XGPNZSACUUOIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O5/c1-2-31-24(30)14-5-9-16(10-6-14)26-22(29)19-17-11-12-18(32-17)20(19)23-27-21(28-33-23)13-3-7-15(25)8-4-13/h3-10,17-20H,2,11-12H2,1H3,(H,26,29).
What are the key properties of ethyl 4-[[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate?
ethyl 4-[[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate has a molecular weight of 467.91 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-7-oxabicyclo[2.2.1]heptane-2-carbonyl]amino]benzoate is sourced from PubChem (CID 144960958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).