[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(2-chlorophenyl)prop-2-enoate

C20H20ClNO3 — CID 1411585

IUPAC[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(2-chlorophenyl)prop-2-enoate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C20H20ClNO3/c1-14(2)16-8-4-6-10-18(16)22-19(23)13-25-20(24)12-11-15-7-3-5-9-17(15)21/h3-12,14H,13H2,1-2H3,(H,22,23)
InChIKeyZUUMZVSNZBRCMV-UHFFFAOYSA-N
MW357.84 g/mol
LogP4.66
Rot. Bonds6

About [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(2-chlorophenyl)prop-2-enoate

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(2-chlorophenyl)prop-2-enoate (PubChem CID 1411585) has the molecular formula C20H20ClNO3 and a molecular weight of 357.84 g/mol. Its IUPAC name is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(2-chlorophenyl)prop-2-enoate
PubChem CID1411585
Molecular FormulaC20H20ClNO3
Molecular Weight357.84 g/mol
Exact Mass357.11
IUPAC Name[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(2-chlorophenyl)prop-2-enoate
SMILESCC(C)c1ccccc1NC(=O)COC(=O)C=Cc1ccccc1Cl
InChIInChI=1S/C20H20ClNO3/c1-14(2)16-8-4-6-10-18(16)22-19(23)13-25-20(24)12-11-15-7-3-5-9-17(15)21/h3-12,14H,13H2,1-2H3,(H,22,23)
InChIKeyZUUMZVSNZBRCMV-UHFFFAOYSA-N
XLogP4.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.84
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(4-propan-2-ylphenyl)prop-2-enoate
CID 3644944
[2-(2,6-dichloroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 6219278
[2-oxo-2-(2-propan-2-ylanilino)ethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2506694
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(5-bromofuran-2-yl)prop-2-enoate
CID 4802637
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-methylbut-2-enoate
CID 2567186
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 8022343
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 3645234
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 4130849
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-naphthalen-1-ylprop-2-enoate
CID 1193113
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 7787075
[2-oxo-2-(propylamino)ethyl] (E)-3-(2-chlorophenyl)prop-2-enoate
CID 2413557
[2-(3-chloro-2-methylanilino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533861

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(2-chlorophenyl)prop-2-enoate (CID 1411585) is [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(2-chlorophenyl)prop-2-enoate is CC(C)c1ccccc1NC(=O)COC(=O)C=Cc1ccccc1Cl.
What is the InChIKey of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is ZUUMZVSNZBRCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO3/c1-14(2)16-8-4-6-10-18(16)22-19(23)13-25-20(24)12-11-15-7-3-5-9-17(15)21/h3-12,14H,13H2,1-2H3,(H,22,23).
What are the key properties of [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(2-chlorophenyl)prop-2-enoate?
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 357.84 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 1411585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).