methyl 3-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]benzoate

C22H22ClNO4 — CID 55761597

IUPACmethyl 3-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N(C)C2(c3ccccc3Cl)CCCCC2=O)c1
InChIInChI=1S/C22H22ClNO4/c1-24(20(26)15-8-7-9-16(14-15)21(27)28-2)22(13-6-5-12-19(22)25)17-10-3-4-11-18(17)23/h3-4,7-11,14H,5-6,12-13H2,1-2H3
InChIKeyPMUFIHJRWMUDSL-UHFFFAOYSA-N
MW399.87 g/mol
LogP4.24
Rot. Bonds4

About methyl 3-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]benzoate

methyl 3-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]benzoate (PubChem CID 55761597) has the molecular formula C22H22ClNO4 and a molecular weight of 399.87 g/mol. Its IUPAC name is methyl 3-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]benzoate
PubChem CID55761597
Molecular FormulaC22H22ClNO4
Molecular Weight399.87 g/mol
Exact Mass399.12
IUPAC Namemethyl 3-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N(C)C2(c3ccccc3Cl)CCCCC2=O)c1
InChIInChI=1S/C22H22ClNO4/c1-24(20(26)15-8-7-9-16(14-15)21(27)28-2)22(13-6-5-12-19(22)25)17-10-3-4-11-18(17)23/h3-4,7-11,14H,5-6,12-13H2,1-2H3
InChIKeyPMUFIHJRWMUDSL-UHFFFAOYSA-N
XLogP4.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.87
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylbenzamide
CID 2354551
propan-2-yl N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylcarbamate
CID 170263505
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methylfuran-2-carboxamide
CID 2998461
N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N,4-dimethyl-3-[(3-methylphenyl)sulfamoyl]benzamide
CID 4647422
4-chloro-N-[1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 4192053
4-chloro-N-[(1R)-1-(2-chlorophenyl)-2-oxocyclohexyl]-N-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 25378663
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
[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxymethyl 2-acetamidoacetate
CID 146192254
1-[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxyethyl 2-acetamidoacetate
CID 139320624
[2-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylamino]-2-oxoethyl] propanoate
CID 55443861
methyl (2S)-2-[[[(1S)-1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]oxy-propan-2-ylamino]-3-methylbutanoate
CID 154983798

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]benzoate (CID 55761597) is methyl 3-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)N(C)C2(c3ccccc3Cl)CCCCC2=O)c1.
What is the InChIKey of methyl 3-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]benzoate?
The InChIKey is PMUFIHJRWMUDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4/c1-24(20(26)15-8-7-9-16(14-15)21(27)28-2)22(13-6-5-12-19(22)25)17-10-3-4-11-18(17)23/h3-4,7-11,14H,5-6,12-13H2,1-2H3.
What are the key properties of methyl 3-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]benzoate?
methyl 3-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]benzoate has a molecular weight of 399.87 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(2-chlorophenyl)-2-oxocyclohexyl]-methylcarbamoyl]benzoate is sourced from PubChem (CID 55761597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).