[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate

C22H30ClNO4 — CID 4213277

IUPAC[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate
SMILESCC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H30ClNO4/c1-14(2)12-19(24-21(26)17-6-4-15(3)5-7-17)22(27)28-13-20(25)16-8-10-18(23)11-9-16/h8-11,14-15,17,19H,4-7,12-13H2,1-3H3,(H,24,26)
InChIKeyHAYNRQPCCPRBAX-UHFFFAOYSA-N
MW407.94 g/mol
LogP4.42
Rot. Bonds8

About [2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate

[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate (PubChem CID 4213277) has the molecular formula C22H30ClNO4 and a molecular weight of 407.94 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate
PubChem CID4213277
Molecular FormulaC22H30ClNO4
Molecular Weight407.94 g/mol
Exact Mass407.19
IUPAC Name[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate
SMILESCC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)OCC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C22H30ClNO4/c1-14(2)12-19(24-21(26)17-6-4-15(3)5-7-17)22(27)28-13-20(25)16-8-10-18(23)11-9-16/h8-11,14-15,17,19H,4-7,12-13H2,1-3H3,(H,24,26)
InChIKeyHAYNRQPCCPRBAX-UHFFFAOYSA-N
XLogP4.42
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate?
The IUPAC name of [2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate (CID 4213277) is [2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate?
The canonical SMILES for [2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate is CC(C)CC(NC(=O)C1CCC(C)CC1)C(=O)OCC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate?
The InChIKey is HAYNRQPCCPRBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO4/c1-14(2)12-19(24-21(26)17-6-4-15(3)5-7-17)22(27)28-13-20(25)16-8-10-18(23)11-9-16/h8-11,14-15,17,19H,4-7,12-13H2,1-3H3,(H,24,26).
What are the key properties of [2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate?
[2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate has a molecular weight of 407.94 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-oxoethyl] 4-methyl-2-[(4-methylcyclohexanecarbonyl)amino]pentanoate is sourced from PubChem (CID 4213277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).