(E)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl-pent-2-enoic acid ethyl ester

C18H25NO4 — CID 11151331

IUPACethyl (E)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate
SMILESCCOC(=O)CN(C)C(C)/C(=C/C(=O)OCC)/C1=CC=CC=C1
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-VBKFSLOCSA-N
MW319.40 g/mol
LogP3.40
Rot. Bonds10

About (E)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl-pent-2-enoic acid ethyl ester

(E)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl-pent-2-enoic acid ethyl ester (PubChem CID 11151331) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is ethyl (E)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate.

Molecular Properties

Compound Name(E)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl-pent-2-enoic acid ethyl ester
PubChem CID11151331
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Nameethyl (E)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate
SMILESCCOC(=O)CN(C)C(C)/C(=C/C(=O)OCC)/C1=CC=CC=C1
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-VBKFSLOCSA-N
XLogP3.40
TPSA55.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity413

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (E)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl-pent-2-enoic acid ethyl ester?
The IUPAC name of (E)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl-pent-2-enoic acid ethyl ester (CID 11151331) is ethyl (E)-4-[(2-ethoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate.
What is the SMILES notation for (E)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl-pent-2-enoic acid ethyl ester?
The canonical SMILES for (E)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl-pent-2-enoic acid ethyl ester is CCOC(=O)CN(C)C(C)/C(=C/C(=O)OCC)/C1=CC=CC=C1.
What is the InChIKey of (E)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl-pent-2-enoic acid ethyl ester?
The InChIKey is CBFVBEMCWJYACH-VBKFSLOCSA-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 (E)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl-pent-2-enoic acid ethyl ester?
(E)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl-pent-2-enoic acid ethyl ester has a molecular weight of 319.40 g/mol, XLogP of 3.40, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(Ethoxycarbonylmethyl-methyl-amino)-3-phenyl-pent-2-enoic acid ethyl ester is sourced from PubChem (CID 11151331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).