[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-cyclohexylbutanoate

C20H29NO4 — CID 7554789

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-cyclohexylbutanoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCCC2CCCCC2)c1C
InChIInChI=1S/C20H29NO4/c1-13-19(15(3)22)14(2)21-20(13)17(23)12-25-18(24)11-7-10-16-8-5-4-6-9-16/h16,21H,4-12H2,1-3H3
InChIKeyLBTCIFYRUUYASY-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.31
Rot. Bonds8

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-cyclohexylbutanoate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-cyclohexylbutanoate (PubChem CID 7554789) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-cyclohexylbutanoate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-cyclohexylbutanoate
PubChem CID7554789
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-cyclohexylbutanoate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCCC2CCCCC2)c1C
InChIInChI=1S/C20H29NO4/c1-13-19(15(3)22)14(2)21-20(13)17(23)12-25-18(24)11-7-10-16-8-5-4-6-9-16/h16,21H,4-12H2,1-3H3
InChIKeyLBTCIFYRUUYASY-UHFFFAOYSA-N
XLogP4.31
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylacetate
CID 7739253
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 9065574
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7350656
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 29180013
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 2593200
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(4-chlorophenyl)sulfanylpropanoate
CID 7840810
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 3-(1,3,5-trimethylpyrazol-4-yl)propanoate
CID 46673264
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7265327
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 4655792
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 3343545
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597843
phenacyl 11-cycloheptyl(1113C)undecanoate
CID 10549123

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-cyclohexylbutanoate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-cyclohexylbutanoate (CID 7554789) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-cyclohexylbutanoate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-cyclohexylbutanoate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-cyclohexylbutanoate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCCC2CCCCC2)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-cyclohexylbutanoate?
The InChIKey is LBTCIFYRUUYASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-13-19(15(3)22)14(2)21-20(13)17(23)12-25-18(24)11-7-10-16-8-5-4-6-9-16/h16,21H,4-12H2,1-3H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-cyclohexylbutanoate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-cyclohexylbutanoate has a molecular weight of 347.46 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 4-cyclohexylbutanoate is sourced from PubChem (CID 7554789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).