[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

C19H23NO4 — CID 30927259

IUPAC[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H23NO4/c1-5-6-7-8-17(22)24-13-16(21)14-9-11-15(12-10-14)20-18(23)19(2,3)4/h5-12H,13H2,1-4H3,(H,20,23)/b6-5+,8-7+
InChIKeyVYFZUOCXSLLIKJ-BSWSSELBSA-N
MW329.40 g/mol
LogP3.53
Rot. Bonds6

About [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 30927259) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
PubChem CID30927259
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)c1ccc(NC(=O)C(C)(C)C)cc1
InChIInChI=1S/C19H23NO4/c1-5-6-7-8-17(22)24-13-16(21)14-9-11-15(12-10-14)20-18(23)19(2,3)4/h5-12H,13H2,1-4H3,(H,20,23)/b6-5+,8-7+
InChIKeyVYFZUOCXSLLIKJ-BSWSSELBSA-N
XLogP3.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,3,4,5,6-pentamethylbenzoate
CID 7432130
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7433797
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608149
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2,6-dichlorobenzoate
CID 7432891
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618235
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 2-bromobenzoate
CID 7433917
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate
CID 7432714
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7434203
[2-(3-methoxyphenyl)-2-oxoethyl] hexa-2,4-dienoate
CID 3804002
[2-[4-(4-methylphenyl)sulfonyloxyphenyl]-2-oxoethyl] hexa-2,4-dienoate
CID 5233673
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(4-acetylphenoxy)propanoate
CID 31657210
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 7434436

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate (CID 30927259) is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCC(=O)c1ccc(NC(=O)C(C)(C)C)cc1.
What is the InChIKey of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is VYFZUOCXSLLIKJ-BSWSSELBSA-N. The full InChI is InChI=1S/C19H23NO4/c1-5-6-7-8-17(22)24-13-16(21)14-9-11-15(12-10-14)20-18(23)19(2,3)4/h5-12H,13H2,1-4H3,(H,20,23)/b6-5+,8-7+.
What are the key properties of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate?
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 329.40 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 30927259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).