4-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate

C20H24O5 — CID 6066141

IUPAC4-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H24O5/c1-2-24-19(22)12-13-20(23)25-14-18(21)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h8-13,15H,2-7,14H2,1H3/b13-12+
InChIKeyTWMRMOSGKODJNN-OUKQBFOZSA-N
MW344.41 g/mol
LogP3.58
Rot. Bonds7

About 4-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate

4-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate (PubChem CID 6066141) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is 4-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
PubChem CID6066141
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name4-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
SMILESCCOC(=O)/C=C/C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H24O5/c1-2-24-19(22)12-13-20(23)25-14-18(21)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h8-13,15H,2-7,14H2,1H3/b13-12+
InChIKeyTWMRMOSGKODJNN-OUKQBFOZSA-N
XLogP3.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(4-cyclohexylphenyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253502
benzene-1,2-diamine;ethyl 3-(4-cyclohexylphenyl)prop-2-enoate
CID 174740331
1-(4-cycloheptylphenyl)propan-1-one
CID 174630933
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-(2-nitrophenyl)prop-2-enoate
CID 4291252
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 23931842
[2-(4-cyclohexylphenyl)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 3684891
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,2-diphenylacetate
CID 4993605
[2-(4-cyclohexylphenyl)-2-oxoethyl] (3S)-3-(ethoxycarbonylamino)-3-phenylpropanoate
CID 126009230
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-acetamidopropanoate
CID 7197417
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 18230047
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4516655
1-[4-(4-cyclohexylphenoxy)phenyl]propan-1-one
CID 159588283

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The IUPAC name of 4-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate (CID 6066141) is 4-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate.
What is the SMILES notation for 4-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The canonical SMILES for 4-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate is CCOC(=O)/C=C/C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 4-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
The InChIKey is TWMRMOSGKODJNN-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H24O5/c1-2-24-19(22)12-13-20(23)25-14-18(21)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h8-13,15H,2-7,14H2,1H3/b13-12+.
What are the key properties of 4-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate?
4-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate has a molecular weight of 344.41 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate is sourced from PubChem (CID 6066141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).