[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate

C22H24ClNO5 — CID 2498487

IUPAC[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)N[C@@H](C)c2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C22H24ClNO5/c1-4-28-19-13-16(12-18(23)22(19)27-3)10-11-21(26)29-14-20(25)24-15(2)17-8-6-5-7-9-17/h5-13,15H,4,14H2,1-3H3,(H,24,25)/b11-10+/t15-/m0/s1
InChIKeyIGHDHGFOZUVQJC-NKSUMMKUSA-N
MW417.89 g/mol
LogP4.18
Rot. Bonds9

About [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate

[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate (PubChem CID 2498487) has the molecular formula C22H24ClNO5 and a molecular weight of 417.89 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
PubChem CID2498487
Molecular FormulaC22H24ClNO5
Molecular Weight417.89 g/mol
Exact Mass417.13
IUPAC Name[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
SMILESCCOc1cc(/C=C/C(=O)OCC(=O)N[C@@H](C)c2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C22H24ClNO5/c1-4-28-19-13-16(12-18(23)22(19)27-3)10-11-21(26)29-14-20(25)24-15(2)17-8-6-5-7-9-17/h5-13,15H,4,14H2,1-3H3,(H,24,25)/b11-10+/t15-/m0/s1
InChIKeyIGHDHGFOZUVQJC-NKSUMMKUSA-N
XLogP4.18
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 55310127
[2-[1-(2-methoxyphenyl)ethylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 42918400
(2-anilino-2-oxoethyl) (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7042530
[2-(ethylamino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 2498346
[2-(2-chlorophenyl)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254078
[2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253682
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315187
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 55309930
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254015
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254443
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 2342829
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2348191

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate (CID 2498487) is [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate is CCOc1cc(/C=C/C(=O)OCC(=O)N[C@@H](C)c2ccccc2)cc(Cl)c1OC.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
The InChIKey is IGHDHGFOZUVQJC-NKSUMMKUSA-N. The full InChI is InChI=1S/C22H24ClNO5/c1-4-28-19-13-16(12-18(23)22(19)27-3)10-11-21(26)29-14-20(25)24-15(2)17-8-6-5-7-9-17/h5-13,15H,4,14H2,1-3H3,(H,24,25)/b11-10+/t15-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate?
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate has a molecular weight of 417.89 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2498487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).