[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

C21H21F2NO5 — CID 8604397

IUPAC[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)N[C@H](C)c2ccc(F)cc2F)c(OC)c1
InChIInChI=1S/C21H21F2NO5/c1-13(17-8-6-15(22)10-18(17)23)24-20(25)12-29-21(26)9-5-14-4-7-16(27-2)11-19(14)28-3/h4-11,13H,12H2,1-3H3,(H,24,25)/b9-5+/t13-/m1/s1
InChIKeyDZLXPGUVGQQRJR-OMDQHUAHSA-N
MW405.40 g/mol
LogP3.42
Rot. Bonds8

About [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate

[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (PubChem CID 8604397) has the molecular formula C21H21F2NO5 and a molecular weight of 405.40 g/mol. Its IUPAC name is [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
PubChem CID8604397
Molecular FormulaC21H21F2NO5
Molecular Weight405.40 g/mol
Exact Mass405.14
IUPAC Name[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)OCC(=O)N[C@H](C)c2ccc(F)cc2F)c(OC)c1
InChIInChI=1S/C21H21F2NO5/c1-13(17-8-6-15(22)10-18(17)23)24-20(25)12-29-21(26)9-5-14-4-7-16(27-2)11-19(14)28-3/h4-11,13H,12H2,1-3H3,(H,24,25)/b9-5+/t13-/m1/s1
InChIKeyDZLXPGUVGQQRJR-OMDQHUAHSA-N
XLogP3.42
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)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-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8604891
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7965958
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7561111
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 9286825
N-[1-(2,4-difluorophenyl)ethyl]-2-(2,5-dimethoxyphenyl)acetamide
CID 78806064
[2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 16525442
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 4541806
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604383
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200265
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 9286804
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 7949433
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8610685

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate (CID 8604397) is [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)OCC(=O)N[C@H](C)c2ccc(F)cc2F)c(OC)c1.
What is the InChIKey of [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
The InChIKey is DZLXPGUVGQQRJR-OMDQHUAHSA-N. The full InChI is InChI=1S/C21H21F2NO5/c1-13(17-8-6-15(22)10-18(17)23)24-20(25)12-29-21(26)9-5-14-4-7-16(27-2)11-19(14)28-3/h4-11,13H,12H2,1-3H3,(H,24,25)/b9-5+/t13-/m1/s1.
What are the key properties of [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate?
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate has a molecular weight of 405.40 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8604397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).