ethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)-5-(4-methylphenyl)-5-oxopent-2-enoate

C18H22N2O3 — CID 10358275

IUPACethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)-5-(4-methylphenyl)-5-oxopent-2-enoate
SMILESCCOC(=O)/C=C/C(C(=O)c1ccc(C)cc1)=C1/NCCN1C
InChIInChI=1S/C18H22N2O3/c1-4-23-16(21)10-9-15(18-19-11-12-20(18)3)17(22)14-7-5-13(2)6-8-14/h5-10,19H,4,11-12H2,1-3H3/b10-9+,18-15+
InChIKeyKNZLYXRYDONRRC-FMAJSODUSA-N
MW314.39 g/mol
LogP2.04
Rot. Bonds5

About ethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)-5-(4-methylphenyl)-5-oxopent-2-enoate

ethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)-5-(4-methylphenyl)-5-oxopent-2-enoate (PubChem CID 10358275) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is ethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)-5-(4-methylphenyl)-5-oxopent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)-5-(4-methylphenyl)-5-oxopent-2-enoate
PubChem CID10358275
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Nameethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)-5-(4-methylphenyl)-5-oxopent-2-enoate
SMILESCCOC(=O)/C=C/C(C(=O)c1ccc(C)cc1)=C1/NCCN1C
InChIInChI=1S/C18H22N2O3/c1-4-23-16(21)10-9-15(18-19-11-12-20(18)3)17(22)14-7-5-13(2)6-8-14/h5-10,19H,4,11-12H2,1-3H3/b10-9+,18-15+
InChIKeyKNZLYXRYDONRRC-FMAJSODUSA-N
XLogP2.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-benzoyl-3-(2-sulfanylideneimidazolidin-1-yl)prop-2-enoate
CID 44565649
Ethyl 3-imidazolidin-2-ylidene-4-oxo-4-phenylbutanoate
CID 14265726
Ethyl 4-(2,4-dimethylphenyl)-3-imidazolidin-2-ylidene-4-oxobutanoate
CID 14265727
tert-butyl (2E)-2-phenacylideneimidazolidine-1-carboxylate
CID 21608204
ethyl 2-[(2E)-2-[2-(4-methylphenyl)-2-oxoethylidene]imidazolidin-1-yl]acetate
CID 101676385
Ethanone, 2-(2-imidazolidinylidene)-1-(4-methylphenyl)-
CID 10655727
methyl (E)-4-imidazolidin-2-ylidene-5-oxo-5-phenylpent-2-enoate
CID 13696686
methyl (E)-4-(1,3-diazinan-2-ylidene)-5-oxo-5-phenylpent-2-enoate
CID 13696689
tert-butyl (2Z)-2-phenacylideneimidazolidine-1-carboxylate
CID 134875814
ethyl (E)-4-imidazolidin-2-ylidene-5-oxo-5-phenylpent-2-enoate
CID 10265997
(2E)-2-[2-(4-methylphenyl)-2-oxoethylidene]imidazolidine-1-carbaldehyde
CID 10878957
Ethyl 2-(2-imidazolidin-2-ylidene-3-oxo-3-phenylpropyl)benzoate
CID 12026076

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)-5-(4-methylphenyl)-5-oxopent-2-enoate?
The IUPAC name of ethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)-5-(4-methylphenyl)-5-oxopent-2-enoate (CID 10358275) is ethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)-5-(4-methylphenyl)-5-oxopent-2-enoate.
What is the SMILES notation for ethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)-5-(4-methylphenyl)-5-oxopent-2-enoate?
The canonical SMILES for ethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)-5-(4-methylphenyl)-5-oxopent-2-enoate is CCOC(=O)/C=C/C(C(=O)c1ccc(C)cc1)=C1/NCCN1C.
What is the InChIKey of ethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)-5-(4-methylphenyl)-5-oxopent-2-enoate?
The InChIKey is KNZLYXRYDONRRC-FMAJSODUSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-4-23-16(21)10-9-15(18-19-11-12-20(18)3)17(22)14-7-5-13(2)6-8-14/h5-10,19H,4,11-12H2,1-3H3/b10-9+,18-15+.
What are the key properties of ethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)-5-(4-methylphenyl)-5-oxopent-2-enoate?
ethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)-5-(4-methylphenyl)-5-oxopent-2-enoate has a molecular weight of 314.39 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4E)-4-(1-methylimidazolidin-2-ylidene)-5-(4-methylphenyl)-5-oxopent-2-enoate is sourced from PubChem (CID 10358275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).