[1-(4-acetamidoanilino)-1-oxopropan-2-yl] hexa-2,4-dienoate

C17H20N2O4 — CID 3277277

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OC(C)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C17H20N2O4/c1-4-5-6-7-16(21)23-12(2)17(22)19-15-10-8-14(9-11-15)18-13(3)20/h4-12H,1-3H3,(H,18,20)(H,19,22)
InChIKeyYSKMRHDKJFUJFW-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.65
Rot. Bonds6

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] hexa-2,4-dienoate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] hexa-2,4-dienoate (PubChem CID 3277277) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] hexa-2,4-dienoate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] hexa-2,4-dienoate
PubChem CID3277277
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] hexa-2,4-dienoate
SMILESCC=CC=CC(=O)OC(C)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C17H20N2O4/c1-4-5-6-7-16(21)23-12(2)17(22)19-15-10-8-14(9-11-15)18-13(3)20/h4-12H,1-3H3,(H,18,20)(H,19,22)
InChIKeyYSKMRHDKJFUJFW-UHFFFAOYSA-N
XLogP2.65
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.65
H-Bond Donors ≤ 52
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

[(2S)-1-[(9,10-dioxoanthracen-2-yl)amino]-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 8021001
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-but-2-enoate
CID 24652408
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 8020971
[(2R)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 8020994
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)prop-2-enoate
CID 4003551
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2101542
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953080
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] (2E,4E)-hexa-2,4-dienoate
CID 7779075
bis[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] (E)-but-2-enedioate
CID 51872840
(2E,4E)-N-[4-(2-methylpropanoylamino)phenyl]hexa-2,4-dienamide
CID 26679975
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 8673311
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylprop-2-enoate
CID 3318249

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] hexa-2,4-dienoate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] hexa-2,4-dienoate (CID 3277277) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] hexa-2,4-dienoate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] hexa-2,4-dienoate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] hexa-2,4-dienoate is CC=CC=CC(=O)OC(C)C(=O)Nc1ccc(NC(C)=O)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] hexa-2,4-dienoate?
The InChIKey is YSKMRHDKJFUJFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-4-5-6-7-16(21)23-12(2)17(22)19-15-10-8-14(9-11-15)18-13(3)20/h4-12H,1-3H3,(H,18,20)(H,19,22).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] hexa-2,4-dienoate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] hexa-2,4-dienoate has a molecular weight of 316.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] hexa-2,4-dienoate is sourced from PubChem (CID 3277277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).