ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate

C23H25NO8 — CID 40824635

IUPACethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C23H25NO8/c1-5-31-23(27)16-7-9-17(10-8-16)24-20(25)14-32-21(26)11-6-15-12-18(28-2)22(30-4)19(13-15)29-3/h6-13H,5,14H2,1-4H3,(H,24,25)/b11-6+
InChIKeyOGJAFONUOWVEFL-IZZDOVSWSA-N
MW443.45 g/mol
LogP3.08
Rot. Bonds10

About ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate

ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate (PubChem CID 40824635) has the molecular formula C23H25NO8 and a molecular weight of 443.45 g/mol. Its IUPAC name is ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
PubChem CID40824635
Molecular FormulaC23H25NO8
Molecular Weight443.45 g/mol
Exact Mass443.16
IUPAC Nameethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1
InChIInChI=1S/C23H25NO8/c1-5-31-23(27)16-7-9-17(10-8-16)24-20(25)14-32-21(26)11-6-15-12-18(28-2)22(30-4)19(13-15)29-3/h6-13H,5,14H2,1-4H3,(H,24,25)/b11-6+
InChIKeyOGJAFONUOWVEFL-IZZDOVSWSA-N
XLogP3.08
TPSA109.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate with MolForge

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

Launch Full Analysis

Related Compounds

[2-(4-butylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71823147
ethyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71823187
methyl 4-[[2-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 7253648
[2-(4-nitroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 8605309
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2360241
methyl 4-[[2-[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 8664881
[2-(3,5-difluoroanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71823144
ethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 4682748
ethyl 4,5-dimethyl-2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]thiophene-3-carboxylate
CID 3667094
[2-(4-acetylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823284
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 55309930
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoate
CID 2492877

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate (CID 40824635) is ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)COC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1.
What is the InChIKey of ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate?
The InChIKey is OGJAFONUOWVEFL-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H25NO8/c1-5-31-23(27)16-7-9-17(10-8-16)24-20(25)14-32-21(26)11-6-15-12-18(28-2)22(30-4)19(13-15)29-3/h6-13H,5,14H2,1-4H3,(H,24,25)/b11-6+.
What are the key properties of ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate?
ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate has a molecular weight of 443.45 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate is sourced from PubChem (CID 40824635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).