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

C18H22N2O4 — CID 10359278

IUPACethyl (E,4E)-5-(4-methoxyphenyl)-4-(1-methylimidazolidin-2-ylidene)-5-oxopent-2-enoate
SMILESCCOC(=O)/C=C/C(C(=O)c1ccc(OC)cc1)=C1/NCCN1C
InChIInChI=1S/C18H22N2O4/c1-4-24-16(21)10-9-15(18-19-11-12-20(18)2)17(22)13-5-7-14(23-3)8-6-13/h5-10,19H,4,11-12H2,1-3H3/b10-9+,18-15+
InChIKeyDBXJQLZDVFEWNN-FMAJSODUSA-N
MW330.38 g/mol
LogP1.74
Rot. Bonds6

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

ethyl (E,4E)-5-(4-methoxyphenyl)-4-(1-methylimidazolidin-2-ylidene)-5-oxopent-2-enoate (PubChem CID 10359278) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is ethyl (E,4E)-5-(4-methoxyphenyl)-4-(1-methylimidazolidin-2-ylidene)-5-oxopent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4E)-5-(4-methoxyphenyl)-4-(1-methylimidazolidin-2-ylidene)-5-oxopent-2-enoate
PubChem CID10359278
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Nameethyl (E,4E)-5-(4-methoxyphenyl)-4-(1-methylimidazolidin-2-ylidene)-5-oxopent-2-enoate
SMILESCCOC(=O)/C=C/C(C(=O)c1ccc(OC)cc1)=C1/NCCN1C
InChIInChI=1S/C18H22N2O4/c1-4-24-16(21)10-9-15(18-19-11-12-20(18)2)17(22)13-5-7-14(23-3)8-6-13/h5-10,19H,4,11-12H2,1-3H3/b10-9+,18-15+
InChIKeyDBXJQLZDVFEWNN-FMAJSODUSA-N
XLogP1.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 69126314
ethyl (E)-3-[4-(2-oxoimidazolidin-1-yl)phenyl]prop-2-enoate
CID 141319024
1-O-ethyl 4-O-[3-[2-(4-methoxyphenyl)acetyl]oxy-3-oxopropyl] (Z)-but-2-enedioate
CID 87706842
ethyl 4-[3-(4-methoxyphenyl)-3-oxopropyl]piperazine-1-carboxylate chloride
CID 53350490
ethyl 4-(4-methoxyphenoxy)but-2-enoate
CID 71364668
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
1-[(E)-1-ethoxyprop-1-enyl]-4-methoxybenzene
CID 12531526
ethyl (Z)-3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 10967969
ethyl 3-(4-methoxyphenyl)-3-phenylprop-2-enoate
CID 85223132
ethyl 5-(4-methoxyphenyl)pent-2-enoate
CID 66971568
ethyl 2-[1-[(4-methoxyphenyl)methyl]piperidin-4-ylidene]acetate
CID 151101433
1-O-ethyl 4-O-[1-(4-methoxyphenoxy)-1-oxobutan-2-yl] (Z)-but-2-enedioate
CID 69126144

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4E)-5-(4-methoxyphenyl)-4-(1-methylimidazolidin-2-ylidene)-5-oxopent-2-enoate?
The IUPAC name of ethyl (E,4E)-5-(4-methoxyphenyl)-4-(1-methylimidazolidin-2-ylidene)-5-oxopent-2-enoate (CID 10359278) is ethyl (E,4E)-5-(4-methoxyphenyl)-4-(1-methylimidazolidin-2-ylidene)-5-oxopent-2-enoate.
What is the SMILES notation for ethyl (E,4E)-5-(4-methoxyphenyl)-4-(1-methylimidazolidin-2-ylidene)-5-oxopent-2-enoate?
The canonical SMILES for ethyl (E,4E)-5-(4-methoxyphenyl)-4-(1-methylimidazolidin-2-ylidene)-5-oxopent-2-enoate is CCOC(=O)/C=C/C(C(=O)c1ccc(OC)cc1)=C1/NCCN1C.
What is the InChIKey of ethyl (E,4E)-5-(4-methoxyphenyl)-4-(1-methylimidazolidin-2-ylidene)-5-oxopent-2-enoate?
The InChIKey is DBXJQLZDVFEWNN-FMAJSODUSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-4-24-16(21)10-9-15(18-19-11-12-20(18)2)17(22)13-5-7-14(23-3)8-6-13/h5-10,19H,4,11-12H2,1-3H3/b10-9+,18-15+.
What are the key properties of ethyl (E,4E)-5-(4-methoxyphenyl)-4-(1-methylimidazolidin-2-ylidene)-5-oxopent-2-enoate?
ethyl (E,4E)-5-(4-methoxyphenyl)-4-(1-methylimidazolidin-2-ylidene)-5-oxopent-2-enoate has a molecular weight of 330.38 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4E)-5-(4-methoxyphenyl)-4-(1-methylimidazolidin-2-ylidene)-5-oxopent-2-enoate is sourced from PubChem (CID 10359278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).