methyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanoate

C17H21Cl2NO3 — CID 175513449

IUPACmethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanoate
SMILESCOC(=O)C(CC(C)(C)C)NC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H21Cl2NO3/c1-17(2,3)10-14(16(22)23-4)20-15(21)8-6-11-5-7-12(18)9-13(11)19/h5-9,14H,10H2,1-4H3,(H,20,21)/b8-6+
InChIKeyPGUDNWKCDALSMX-SOFGYWHQSA-N
MW358.27 g/mol
LogP4.10
Rot. Bonds5

About methyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanoate

methyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanoate (PubChem CID 175513449) has the molecular formula C17H21Cl2NO3 and a molecular weight of 358.27 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanoate
PubChem CID175513449
Molecular FormulaC17H21Cl2NO3
Molecular Weight358.27 g/mol
Exact Mass357.09
IUPAC Namemethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanoate
SMILESCOC(=O)C(CC(C)(C)C)NC(=O)/C=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H21Cl2NO3/c1-17(2,3)10-14(16(22)23-4)20-15(21)8-6-11-5-7-12(18)9-13(11)19/h5-9,14H,10H2,1-4H3,(H,20,21)/b8-6+
InChIKeyPGUDNWKCDALSMX-SOFGYWHQSA-N
XLogP4.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.27
LogP ≤ 54.10
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

diethyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propanedioate
CID 33239901
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-2,2-dimethylpropyl]prop-2-enamide
CID 6166785
(2S)-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822045
(2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide
CID 174217154
(2S)-N-[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanamide
CID 164532035
(E)-3-(2,4-dichlorophenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163694
(E)-3-(2,4-dichlorophenyl)-N-[3-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6113892
(E)-3-(2,4-dichlorophenyl)-N-[4-(propanoylamino)phenyl]prop-2-enamide
CID 6053257
3-(2,4-dichlorophenyl)-N-(4-phenylbutan-2-yl)prop-2-enamide
CID 2931488
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] (E)-3-(2,4-dichlorophenyl)prop-2-enoate
CID 2515900
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]acetic acid
CID 3322960
(E)-N-(4-aminobutyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 82335727

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanoate?
The IUPAC name of methyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanoate (CID 175513449) is methyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanoate.
What is the SMILES notation for methyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanoate?
The canonical SMILES for methyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanoate is COC(=O)C(CC(C)(C)C)NC(=O)/C=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanoate?
The InChIKey is PGUDNWKCDALSMX-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H21Cl2NO3/c1-17(2,3)10-14(16(22)23-4)20-15(21)8-6-11-5-7-12(18)9-13(11)19/h5-9,14H,10H2,1-4H3,(H,20,21)/b8-6+.
What are the key properties of methyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanoate?
methyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanoate has a molecular weight of 358.27 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]-4,4-dimethylpentanoate is sourced from PubChem (CID 175513449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).