ethyl (Z)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate

C18H25NO4 — CID 10018854

IUPACethyl (Z)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate
SMILESCCOC(=O)/C=C(/c1ccccc1)C(C)N(C)CC(=O)OCC
InChIInChI=1S/C18H25NO4/c1-5-22-17(20)12-16(15-10-8-7-9-11-15)14(3)19(4)13-18(21)23-6-2/h7-12,14H,5-6,13H2,1-4H3/b16-12+
InChIKeyCBFVBEMCWJYACH-FOWTUZBSSA-N
MW319.40 g/mol
LogP2.52
Rot. Bonds8

About ethyl (Z)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate

ethyl (Z)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate (PubChem CID 10018854) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethyl (Z)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate
PubChem CID10018854
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nameethyl (Z)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate
SMILESCCOC(=O)/C=C(/c1ccccc1)C(C)N(C)CC(=O)OCC
InChIInChI=1S/C18H25NO4/c1-5-22-17(20)12-16(15-10-8-7-9-11-15)14(3)19(4)13-18(21)23-6-2/h7-12,14H,5-6,13H2,1-4H3/b16-12+
InChIKeyCBFVBEMCWJYACH-FOWTUZBSSA-N
XLogP2.52
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (Z)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate?
The IUPAC name of ethyl (Z)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate (CID 10018854) is ethyl (Z)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate.
What is the SMILES notation for ethyl (Z)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate?
The canonical SMILES for ethyl (Z)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate is CCOC(=O)/C=C(/c1ccccc1)C(C)N(C)CC(=O)OCC.
What is the InChIKey of ethyl (Z)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate?
The InChIKey is CBFVBEMCWJYACH-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H25NO4/c1-5-22-17(20)12-16(15-10-8-7-9-11-15)14(3)19(4)13-18(21)23-6-2/h7-12,14H,5-6,13H2,1-4H3/b16-12+.
What are the key properties of ethyl (Z)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate?
ethyl (Z)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate has a molecular weight of 319.40 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate is sourced from PubChem (CID 10018854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).