4-acetyloxy-6-anilino-6-oxohex-3-enoic acid

C14H15NO5 — CID 150673480

IUPAC4-acetyloxy-6-anilino-6-oxohex-3-enoic acid
SMILESCC(=O)OC(=CCC(=O)O)CC(=O)Nc1ccccc1
InChIInChI=1S/C14H15NO5/c1-10(16)20-12(7-8-14(18)19)9-13(17)15-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyJGJAYLVDVUTPPB-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.94
Rot. Bonds6

About 4-acetyloxy-6-anilino-6-oxohex-3-enoic acid

4-acetyloxy-6-anilino-6-oxohex-3-enoic acid (PubChem CID 150673480) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-acetyloxy-6-anilino-6-oxohex-3-enoic acid.

Molecular Properties

Compound Name4-acetyloxy-6-anilino-6-oxohex-3-enoic acid
PubChem CID150673480
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name4-acetyloxy-6-anilino-6-oxohex-3-enoic acid
SMILESCC(=O)OC(=CCC(=O)O)CC(=O)Nc1ccccc1
InChIInChI=1S/C14H15NO5/c1-10(16)20-12(7-8-14(18)19)9-13(17)15-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,15,17)(H,18,19)
InChIKeyJGJAYLVDVUTPPB-UHFFFAOYSA-N
XLogP1.94
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-N-phenylbutanamide
CID 161275903
acetic acid;3-oxo-N-phenylbutanamide
CID 160598921
(Z)-3-iodo-N-phenylpent-3-enamide
CID 71606946
ethane;methane;N-phenylpropanamide
CID 159778408
(6-anilino-6-oxohexyl) acetate
CID 154158064
ethyl 3-anilino-3-oxopropanoate
CID 3016808
N'-(4-methoxyphenyl)-N-phenylpropanediamide
CID 15154641
N'-hydroxy-N-phenylpropanediamide
CID 20721653
3-(4-acetamidoanilino)-3-oxopropanoic acid
CID 55049633
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
11-anilino-11-oxoundecanoic acid
CID 150341840
4-chloro-3-oxo-N-phenylbutanamide;hydrochloride
CID 172827163

Frequently Asked Questions

What is the IUPAC name of 4-acetyloxy-6-anilino-6-oxohex-3-enoic acid?
The IUPAC name of 4-acetyloxy-6-anilino-6-oxohex-3-enoic acid (CID 150673480) is 4-acetyloxy-6-anilino-6-oxohex-3-enoic acid.
What is the SMILES notation for 4-acetyloxy-6-anilino-6-oxohex-3-enoic acid?
The canonical SMILES for 4-acetyloxy-6-anilino-6-oxohex-3-enoic acid is CC(=O)OC(=CCC(=O)O)CC(=O)Nc1ccccc1.
What is the InChIKey of 4-acetyloxy-6-anilino-6-oxohex-3-enoic acid?
The InChIKey is JGJAYLVDVUTPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-10(16)20-12(7-8-14(18)19)9-13(17)15-11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 4-acetyloxy-6-anilino-6-oxohex-3-enoic acid?
4-acetyloxy-6-anilino-6-oxohex-3-enoic acid has a molecular weight of 277.28 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyloxy-6-anilino-6-oxohex-3-enoic acid is sourced from PubChem (CID 150673480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).