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

C20H19F2NO4 — CID 8604891

IUPAC[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)N[C@@H](C)c2ccc(F)cc2F)c1
InChIInChI=1S/C20H19F2NO4/c1-13(17-8-7-15(21)11-18(17)22)23-19(24)12-27-20(25)9-6-14-4-3-5-16(10-14)26-2/h3-11,13H,12H2,1-2H3,(H,23,24)/b9-6+/t13-/m0/s1
InChIKeyMBJJWAUBARJINZ-PPGNKHEKSA-N
MW375.37 g/mol
LogP3.41
Rot. Bonds7

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

[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 8604891) has the molecular formula C20H19F2NO4 and a molecular weight of 375.37 g/mol. Its IUPAC name is [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID8604891
Molecular FormulaC20H19F2NO4
Molecular Weight375.37 g/mol
Exact Mass375.13
IUPAC Name[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)N[C@@H](C)c2ccc(F)cc2F)c1
InChIInChI=1S/C20H19F2NO4/c1-13(17-8-7-15(21)11-18(17)22)23-19(24)12-27-20(25)9-6-14-4-3-5-16(10-14)26-2/h3-11,13H,12H2,1-2H3,(H,23,24)/b9-6+/t13-/m0/s1
InChIKeyMBJJWAUBARJINZ-PPGNKHEKSA-N
XLogP3.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[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] (E)-3-(2,4-dimethoxyphenyl)prop-2-enoate
CID 8604397
[2-[[(1S)-1-cyclopropylethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 9287623
methyl (2S,3S)-2-[[2-[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]-3-methylpentanoate
CID 9287534
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7788234
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7561111
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786183
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786184
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] (E)-3-(3,5-dimethoxyphenyl)prop-2-enoate
CID 8665583
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 16525508
[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 9291000
(E)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]-3-(3-fluorophenyl)prop-2-enamide
CID 8782179

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 8604891) is [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)N[C@@H](C)c2ccc(F)cc2F)c1.
What is the InChIKey of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is MBJJWAUBARJINZ-PPGNKHEKSA-N. The full InChI is InChI=1S/C20H19F2NO4/c1-13(17-8-7-15(21)11-18(17)22)23-19(24)12-27-20(25)9-6-14-4-3-5-16(10-14)26-2/h3-11,13H,12H2,1-2H3,(H,23,24)/b9-6+/t13-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate?
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 375.37 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8604891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).