[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

C20H19F2NO6 — CID 2534364

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(F)cc2F)cc(OC)c1OC
InChIInChI=1S/C20H19F2NO6/c1-26-16-8-12(9-17(27-2)20(16)28-3)4-7-19(25)29-11-18(24)23-15-6-5-13(21)10-14(15)22/h4-10H,11H2,1-3H3,(H,23,24)/b7-4+
InChIKeySLUGESOSAHGMPE-QPJJXVBHSA-N
MW407.37 g/mol
LogP3.19
Rot. Bonds8

About [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate

[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (PubChem CID 2534364) has the molecular formula C20H19F2NO6 and a molecular weight of 407.37 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
PubChem CID2534364
Molecular FormulaC20H19F2NO6
Molecular Weight407.37 g/mol
Exact Mass407.12
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(F)cc2F)cc(OC)c1OC
InChIInChI=1S/C20H19F2NO6/c1-26-16-8-12(9-17(27-2)20(16)28-3)4-7-19(25)29-11-18(24)23-15-6-5-13(21)10-14(15)22/h4-10H,11H2,1-3H3,(H,23,24)/b7-4+
InChIKeySLUGESOSAHGMPE-QPJJXVBHSA-N
XLogP3.19
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.37
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-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

Related Compounds

[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate
CID 7726739
[2-(3,5-difluoroanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 71823144
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874263
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534157
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4557651
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 2433645
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823307
methyl 2-[[2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyloxy]acetyl]amino]benzoate
CID 71823195
[2-(2-acetylanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2503702
[2-(2-benzoyl-4-chloroanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3572810
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3645234
[2-(4-fluorophenyl)-2-oxoethyl] (Z)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2365432

Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate (CID 2534364) is [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)Nc2ccc(F)cc2F)cc(OC)c1OC.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
The InChIKey is SLUGESOSAHGMPE-QPJJXVBHSA-N. The full InChI is InChI=1S/C20H19F2NO6/c1-26-16-8-12(9-17(27-2)20(16)28-3)4-7-19(25)29-11-18(24)23-15-6-5-13(21)10-14(15)22/h4-10H,11H2,1-3H3,(H,23,24)/b7-4+.
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate has a molecular weight of 407.37 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2534364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).