ethyl 3-[[2-(2-cyclohexylethoxy)-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate

C22H30FNO5 — CID 68699000

IUPACethyl 3-[[2-(2-cyclohexylethoxy)-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(CC(=O)OCCC1CCCCC1)Cc1ccc(F)cc1
InChIInChI=1S/C22H30FNO5/c1-2-28-21(26)14-20(25)24(15-18-8-10-19(23)11-9-18)16-22(27)29-13-12-17-6-4-3-5-7-17/h8-11,17H,2-7,12-16H2,1H3
InChIKeyZRMCQBXAWANCPH-UHFFFAOYSA-N
MW407.48 g/mol
LogP3.62
Rot. Bonds10

About ethyl 3-[[2-(2-cyclohexylethoxy)-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate

ethyl 3-[[2-(2-cyclohexylethoxy)-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate (PubChem CID 68699000) has the molecular formula C22H30FNO5 and a molecular weight of 407.48 g/mol. Its IUPAC name is ethyl 3-[[2-(2-cyclohexylethoxy)-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(2-cyclohexylethoxy)-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate
PubChem CID68699000
Molecular FormulaC22H30FNO5
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Nameethyl 3-[[2-(2-cyclohexylethoxy)-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N(CC(=O)OCCC1CCCCC1)Cc1ccc(F)cc1
InChIInChI=1S/C22H30FNO5/c1-2-28-21(26)14-20(25)24(15-18-8-10-19(23)11-9-18)16-22(27)29-13-12-17-6-4-3-5-7-17/h8-11,17H,2-7,12-16H2,1H3
InChIKeyZRMCQBXAWANCPH-UHFFFAOYSA-N
XLogP3.62
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(2-cyclohexylethoxy)-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[[2-(2-cyclohexylethoxy)-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate (CID 68699000) is ethyl 3-[[2-(2-cyclohexylethoxy)-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[[2-(2-cyclohexylethoxy)-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[[2-(2-cyclohexylethoxy)-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate is CCOC(=O)CC(=O)N(CC(=O)OCCC1CCCCC1)Cc1ccc(F)cc1.
What is the InChIKey of ethyl 3-[[2-(2-cyclohexylethoxy)-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate?
The InChIKey is ZRMCQBXAWANCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FNO5/c1-2-28-21(26)14-20(25)24(15-18-8-10-19(23)11-9-18)16-22(27)29-13-12-17-6-4-3-5-7-17/h8-11,17H,2-7,12-16H2,1H3.
What are the key properties of ethyl 3-[[2-(2-cyclohexylethoxy)-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate?
ethyl 3-[[2-(2-cyclohexylethoxy)-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate has a molecular weight of 407.48 g/mol, XLogP of 3.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(2-cyclohexylethoxy)-2-oxoethyl]-[(4-fluorophenyl)methyl]amino]-3-oxopropanoate is sourced from PubChem (CID 68699000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).