ethyl 3-[3-[[2-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]benzoate

C28H30N2O4 — CID 70259347

IUPACethyl 3-[3-[[2-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)N(Cc3ccccc3CC3C=CC=CC3)C(C)(C)C2=O)c1
InChIInChI=1S/C28H30N2O4/c1-4-34-25(31)22-15-10-16-24(18-22)30-26(32)28(2,3)29(27(30)33)19-23-14-9-8-13-21(23)17-20-11-6-5-7-12-20/h5-11,13-16,18,20H,4,12,17,19H2,1-3H3
InChIKeySKDBYJMYJCSYLM-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.29
Rot. Bonds7

About ethyl 3-[3-[[2-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]benzoate

ethyl 3-[3-[[2-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]benzoate (PubChem CID 70259347) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is ethyl 3-[3-[[2-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[3-[[2-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]benzoate
PubChem CID70259347
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Nameethyl 3-[3-[[2-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]benzoate
SMILESCCOC(=O)c1cccc(N2C(=O)N(Cc3ccccc3CC3C=CC=CC3)C(C)(C)C2=O)c1
InChIInChI=1S/C28H30N2O4/c1-4-34-25(31)22-15-10-16-24(18-22)30-26(32)28(2,3)29(27(30)33)19-23-14-9-8-13-21(23)17-20-11-6-5-7-12-20/h5-11,13-16,18,20H,4,12,17,19H2,1-3H3
InChIKeySKDBYJMYJCSYLM-UHFFFAOYSA-N
XLogP5.29
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[6-(cyclohexa-2,4-dien-1-ylmethyl)cyclohexa-1,3-dien-1-yl]methyl]-3-(3-methoxyphenyl)-5,5-dimethylimidazolidine-2,4-dione
CID 70255458
ethyl 3-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoate
CID 99721158
ethyl 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 2860284
ethyl 3-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 7457264
ethyl 3-[(1S,2R,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]benzoate
CID 124723733
ethyl 3-[(1R,2R,6R,7R)-3,5-dioxo-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 126375370
ethyl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11880415
(4-ethoxycarbonylphenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1298891
ethyl 3-[[4-[[3-(1-acetyl-3,3-dimethyl-2H-indol-6-yl)-5,5-dimethyl-2,4-dioxoimidazolidin-1-yl]methyl]-2-pyridinyl]amino]benzoate
CID 69457944
ethyl 3-[(3aR,4R,7R,7aS)-4-(hydroxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]benzoate
CID 100811378
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-(2,4-dioxospiro[1,3-oxazolidine-5,3'-1-azabicyclo[2.2.2]octane]-3-yl)benzoate
CID 58792060

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[2-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]benzoate?
The IUPAC name of ethyl 3-[3-[[2-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]benzoate (CID 70259347) is ethyl 3-[3-[[2-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[3-[[2-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]benzoate?
The canonical SMILES for ethyl 3-[3-[[2-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]benzoate is CCOC(=O)c1cccc(N2C(=O)N(Cc3ccccc3CC3C=CC=CC3)C(C)(C)C2=O)c1.
What is the InChIKey of ethyl 3-[3-[[2-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]benzoate?
The InChIKey is SKDBYJMYJCSYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-4-34-25(31)22-15-10-16-24(18-22)30-26(32)28(2,3)29(27(30)33)19-23-14-9-8-13-21(23)17-20-11-6-5-7-12-20/h5-11,13-16,18,20H,4,12,17,19H2,1-3H3.
What are the key properties of ethyl 3-[3-[[2-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]benzoate?
ethyl 3-[3-[[2-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]benzoate has a molecular weight of 458.56 g/mol, XLogP of 5.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[2-(cyclohexa-2,4-dien-1-ylmethyl)phenyl]methyl]-4,4-dimethyl-2,5-dioxoimidazolidin-1-yl]benzoate is sourced from PubChem (CID 70259347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).