methyl 2-(N-[(2E,4Z)-5-methoxypenta-2,4-dienoyl]-2,6-dimethylanilino)propanoate

C18H23NO4 — CID 143030431

IUPACmethyl 2-(N-[(2E,4Z)-5-methoxypenta-2,4-dienoyl]-2,6-dimethylanilino)propanoate
SMILESCO/C=C\C=C\C(=O)N(c1c(C)cccc1C)C(C)C(=O)OC
InChIInChI=1S/C18H23NO4/c1-13-9-8-10-14(2)17(13)19(15(3)18(21)23-5)16(20)11-6-7-12-22-4/h6-12,15H,1-5H3/b11-6+,12-7-
InChIKeyJVOUYBYZIBDEFG-CZIBKUHYSA-N
MW317.39 g/mol
LogP2.91
Rot. Bonds6

About methyl 2-(N-[(2E,4Z)-5-methoxypenta-2,4-dienoyl]-2,6-dimethylanilino)propanoate

methyl 2-(N-[(2E,4Z)-5-methoxypenta-2,4-dienoyl]-2,6-dimethylanilino)propanoate (PubChem CID 143030431) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is methyl 2-(N-[(2E,4Z)-5-methoxypenta-2,4-dienoyl]-2,6-dimethylanilino)propanoate.

Molecular Properties

Compound Namemethyl 2-(N-[(2E,4Z)-5-methoxypenta-2,4-dienoyl]-2,6-dimethylanilino)propanoate
PubChem CID143030431
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Namemethyl 2-(N-[(2E,4Z)-5-methoxypenta-2,4-dienoyl]-2,6-dimethylanilino)propanoate
SMILESCO/C=C\C=C\C(=O)N(c1c(C)cccc1C)C(C)C(=O)OC
InChIInChI=1S/C18H23NO4/c1-13-9-8-10-14(2)17(13)19(15(3)18(21)23-5)16(20)11-6-7-12-22-4/h6-12,15H,1-5H3/b11-6+,12-7-
InChIKeyJVOUYBYZIBDEFG-CZIBKUHYSA-N
XLogP2.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[N-(3-chloropropanoyl)-2,6-dimethylanilino]propanoate
CID 21434150
methyl (2S)-2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate;methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 67568315
methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate
CID 169090005
methyl 2-(N-(2-acetylsulfanylacetyl)-2,6-dimethylanilino)propanoate
CID 12899215
methyl 2-(2,6-dimethyl-N-(2-methylcyclopropanecarbonyl)anilino)propanoate
CID 110190068
anthracene-9,10-dione;methyl 2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
CID 70355149
methyl 2-(2-ethyl-6-methyl-N-(2-phenylacetyl)anilino)propanoate
CID 71156862
aluminum;tris(ethoxy-oxido-oxophosphanium);methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate
CID 173363857
methyl 2-(N-[2-[(2-amino-1-cyano-2-oxoethylidene)amino]oxyacetyl]-2,6-dimethylanilino)propanoate
CID 54075497
methyl (2S)-2-[(2-methylnaphthalen-1-yl)-(2-methylprop-2-enoyl)amino]propanoate
CID 70526140
methyl (2S)-2-[3-hydroxybutanoyl-(2-methylnaphthalen-1-yl)amino]propanoate
CID 70528581
methyl 2-[N-(1-methoxyhexadecyl)-2,6-dimethylanilino]propanoate
CID 162753396

Frequently Asked Questions

What is the IUPAC name of methyl 2-(N-[(2E,4Z)-5-methoxypenta-2,4-dienoyl]-2,6-dimethylanilino)propanoate?
The IUPAC name of methyl 2-(N-[(2E,4Z)-5-methoxypenta-2,4-dienoyl]-2,6-dimethylanilino)propanoate (CID 143030431) is methyl 2-(N-[(2E,4Z)-5-methoxypenta-2,4-dienoyl]-2,6-dimethylanilino)propanoate.
What is the SMILES notation for methyl 2-(N-[(2E,4Z)-5-methoxypenta-2,4-dienoyl]-2,6-dimethylanilino)propanoate?
The canonical SMILES for methyl 2-(N-[(2E,4Z)-5-methoxypenta-2,4-dienoyl]-2,6-dimethylanilino)propanoate is CO/C=C\C=C\C(=O)N(c1c(C)cccc1C)C(C)C(=O)OC.
What is the InChIKey of methyl 2-(N-[(2E,4Z)-5-methoxypenta-2,4-dienoyl]-2,6-dimethylanilino)propanoate?
The InChIKey is JVOUYBYZIBDEFG-CZIBKUHYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-13-9-8-10-14(2)17(13)19(15(3)18(21)23-5)16(20)11-6-7-12-22-4/h6-12,15H,1-5H3/b11-6+,12-7-.
What are the key properties of methyl 2-(N-[(2E,4Z)-5-methoxypenta-2,4-dienoyl]-2,6-dimethylanilino)propanoate?
methyl 2-(N-[(2E,4Z)-5-methoxypenta-2,4-dienoyl]-2,6-dimethylanilino)propanoate has a molecular weight of 317.39 g/mol, XLogP of 2.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(N-[(2E,4Z)-5-methoxypenta-2,4-dienoyl]-2,6-dimethylanilino)propanoate is sourced from PubChem (CID 143030431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).