[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate

C23H23ClFNO5 — CID 24521772

IUPAC[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N(C)C2(c3ccccc3Cl)CCCCC2=O)cc1F
InChIInChI=1S/C23H23ClFNO5/c1-26(21(28)14-31-22(29)15-10-11-19(30-2)18(25)13-15)23(12-6-5-9-20(23)27)16-7-3-4-8-17(16)24/h3-4,7-8,10-11,13H,5-6,9,12,14H2,1-2H3
InChIKeyYHCRBTODBQJUSM-UHFFFAOYSA-N
MW447.89 g/mol
LogP4.14
Rot. Bonds6

About [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate

[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate (PubChem CID 24521772) has the molecular formula C23H23ClFNO5 and a molecular weight of 447.89 g/mol. Its IUPAC name is [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
PubChem CID24521772
Molecular FormulaC23H23ClFNO5
Molecular Weight447.89 g/mol
Exact Mass447.12
IUPAC Name[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)N(C)C2(c3ccccc3Cl)CCCCC2=O)cc1F
InChIInChI=1S/C23H23ClFNO5/c1-26(21(28)14-31-22(29)15-10-11-19(30-2)18(25)13-15)23(12-6-5-9-20(23)27)16-7-3-4-8-17(16)24/h3-4,7-8,10-11,13H,5-6,9,12,14H2,1-2H3
InChIKeyYHCRBTODBQJUSM-UHFFFAOYSA-N
XLogP4.14
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.89
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 24521666
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 4-nitrobenzoate
CID 43034041
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate
CID 55443861
methyl 3-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]benzoate
CID 55761597
4-chloro-N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylbenzamide
CID 2354551
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42921189
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 42921185
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 2-[4-(2-oxopyrrolidin-1-yl)phenyl]acetate
CID 46641953
ethyl 2-[[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]acetate
CID 163956305
2-(2-chlorophenyl)-2-[hydroxy(methyl)amino]cyclohexan-1-one
CID 135034218
methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyamino]-3-methylbutanoate
CID 154983796
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-methylpropanamide
CID 55377267

Frequently Asked Questions

What is the IUPAC name of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
The IUPAC name of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate (CID 24521772) is [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
The canonical SMILES for [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)N(C)C2(c3ccccc3Cl)CCCCC2=O)cc1F.
What is the InChIKey of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
The InChIKey is YHCRBTODBQJUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFNO5/c1-26(21(28)14-31-22(29)15-10-11-19(30-2)18(25)13-15)23(12-6-5-9-20(23)27)16-7-3-4-8-17(16)24/h3-4,7-8,10-11,13H,5-6,9,12,14H2,1-2H3.
What are the key properties of [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate?
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate has a molecular weight of 447.89 g/mol, XLogP of 4.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate is sourced from PubChem (CID 24521772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).