5-O-ethyl 1-O-methyl (Z,4E)-4-(1-benzylimidazolidin-2-ylidene)pent-2-enedioate

C18H22N2O4 — CID 134923543

IUPAC5-O-ethyl 1-O-methyl (Z,4E)-4-(1-benzylimidazolidin-2-ylidene)pent-2-enedioate
SMILESCCOC(=O)C(/C=C\C(=O)OC)=C1\NCCN1Cc1ccccc1
InChIInChI=1S/C18H22N2O4/c1-3-24-18(22)15(9-10-16(21)23-2)17-19-11-12-20(17)13-14-7-5-4-6-8-14/h4-10,19H,3,11-13H2,1-2H3/b10-9-,17-15+
InChIKeyBRMBUSGUIOBLQE-BSGHAJBXSA-N
MW330.38 g/mol
LogP1.60
Rot. Bonds6

About 5-O-ethyl 1-O-methyl (Z,4E)-4-(1-benzylimidazolidin-2-ylidene)pent-2-enedioate

5-O-ethyl 1-O-methyl (Z,4E)-4-(1-benzylimidazolidin-2-ylidene)pent-2-enedioate (PubChem CID 134923543) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 5-O-ethyl 1-O-methyl (Z,4E)-4-(1-benzylimidazolidin-2-ylidene)pent-2-enedioate.

Molecular Properties

Compound Name5-O-ethyl 1-O-methyl (Z,4E)-4-(1-benzylimidazolidin-2-ylidene)pent-2-enedioate
PubChem CID134923543
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name5-O-ethyl 1-O-methyl (Z,4E)-4-(1-benzylimidazolidin-2-ylidene)pent-2-enedioate
SMILESCCOC(=O)C(/C=C\C(=O)OC)=C1\NCCN1Cc1ccccc1
InChIInChI=1S/C18H22N2O4/c1-3-24-18(22)15(9-10-16(21)23-2)17-19-11-12-20(17)13-14-7-5-4-6-8-14/h4-10,19H,3,11-13H2,1-2H3/b10-9-,17-15+
InChIKeyBRMBUSGUIOBLQE-BSGHAJBXSA-N
XLogP1.60
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 ≤ 51.60
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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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 1-O-methyl (Z,4E)-4-(1-benzylimidazolidin-2-ylidene)pent-2-enedioate?
The IUPAC name of 5-O-ethyl 1-O-methyl (Z,4E)-4-(1-benzylimidazolidin-2-ylidene)pent-2-enedioate (CID 134923543) is 5-O-ethyl 1-O-methyl (Z,4E)-4-(1-benzylimidazolidin-2-ylidene)pent-2-enedioate.
What is the SMILES notation for 5-O-ethyl 1-O-methyl (Z,4E)-4-(1-benzylimidazolidin-2-ylidene)pent-2-enedioate?
The canonical SMILES for 5-O-ethyl 1-O-methyl (Z,4E)-4-(1-benzylimidazolidin-2-ylidene)pent-2-enedioate is CCOC(=O)C(/C=C\C(=O)OC)=C1\NCCN1Cc1ccccc1.
What is the InChIKey of 5-O-ethyl 1-O-methyl (Z,4E)-4-(1-benzylimidazolidin-2-ylidene)pent-2-enedioate?
The InChIKey is BRMBUSGUIOBLQE-BSGHAJBXSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-3-24-18(22)15(9-10-16(21)23-2)17-19-11-12-20(17)13-14-7-5-4-6-8-14/h4-10,19H,3,11-13H2,1-2H3/b10-9-,17-15+.
What are the key properties of 5-O-ethyl 1-O-methyl (Z,4E)-4-(1-benzylimidazolidin-2-ylidene)pent-2-enedioate?
5-O-ethyl 1-O-methyl (Z,4E)-4-(1-benzylimidazolidin-2-ylidene)pent-2-enedioate has a molecular weight of 330.38 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O-methyl (Z,4E)-4-(1-benzylimidazolidin-2-ylidene)pent-2-enedioate is sourced from PubChem (CID 134923543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).