(4E)-4-[4-(butanoylamino)phenyl]-4-hydroxyiminobutanoic acid

C14H18N2O4 — CID 22992451

IUPAC(4E)-4-[4-(butanoylamino)phenyl]-4-hydroxyiminobutanoic acid
SMILESCCCC(=O)Nc1ccc(/C(CCC(=O)O)=N/O)cc1
InChIInChI=1S/C14H18N2O4/c1-2-3-13(17)15-11-6-4-10(5-7-11)12(16-20)8-9-14(18)19/h4-7,20H,2-3,8-9H2,1H3,(H,15,17)(H,18,19)/b16-12+
InChIKeyRKMSUOXPJXGKOL-FOWTUZBSSA-N
MW278.31 g/mol
LogP2.47
Rot. Bonds7

About (4E)-4-[4-(butanoylamino)phenyl]-4-hydroxyiminobutanoic acid

(4E)-4-[4-(butanoylamino)phenyl]-4-hydroxyiminobutanoic acid (PubChem CID 22992451) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is (4E)-4-[4-(butanoylamino)phenyl]-4-hydroxyiminobutanoic acid.

Molecular Properties

Compound Name(4E)-4-[4-(butanoylamino)phenyl]-4-hydroxyiminobutanoic acid
PubChem CID22992451
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name(4E)-4-[4-(butanoylamino)phenyl]-4-hydroxyiminobutanoic acid
SMILESCCCC(=O)Nc1ccc(/C(CCC(=O)O)=N/O)cc1
InChIInChI=1S/C14H18N2O4/c1-2-3-13(17)15-11-6-4-10(5-7-11)12(16-20)8-9-14(18)19/h4-7,20H,2-3,8-9H2,1H3,(H,15,17)(H,18,19)/b16-12+
InChIKeyRKMSUOXPJXGKOL-FOWTUZBSSA-N
XLogP2.47
TPSA98.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(butanoylamino)phenyl]-4-hydroxyiminobutanoic acid
CID 74014468
(4E)-4-[4-[(4-ethylbenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid
CID 22992471
(4Z)-4-[4-[(4-ethylbenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid
CID 10268829
(4Z)-4-(4-benzamidophenyl)-4-hydroxyiminobutanoic acid
CID 10193227
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
4-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid
CID 74014498
[2-hydroxyimino-2-(4-methoxyphenyl)ethyl] 4-(butanoylamino)benzoate
CID 583597
(4Z)-4-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid
CID 10271176
4-(butanoylamino)-N-(1-phenylpentylideneamino)benzamide
CID 3380724
4-[4-(adamantane-1-carbonylamino)phenyl]-4-hydroxyiminobutanoic acid
CID 74014503
N-[4-(2-aminoacetyl)phenyl]butanamide
CID 170860322
4-[4-[(2,4-difluorobenzoyl)amino]phenyl]-4-hydroxyiminobutanoic acid
CID 74014492

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[4-(butanoylamino)phenyl]-4-hydroxyiminobutanoic acid?
The IUPAC name of (4E)-4-[4-(butanoylamino)phenyl]-4-hydroxyiminobutanoic acid (CID 22992451) is (4E)-4-[4-(butanoylamino)phenyl]-4-hydroxyiminobutanoic acid.
What is the SMILES notation for (4E)-4-[4-(butanoylamino)phenyl]-4-hydroxyiminobutanoic acid?
The canonical SMILES for (4E)-4-[4-(butanoylamino)phenyl]-4-hydroxyiminobutanoic acid is CCCC(=O)Nc1ccc(/C(CCC(=O)O)=N/O)cc1.
What is the InChIKey of (4E)-4-[4-(butanoylamino)phenyl]-4-hydroxyiminobutanoic acid?
The InChIKey is RKMSUOXPJXGKOL-FOWTUZBSSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-2-3-13(17)15-11-6-4-10(5-7-11)12(16-20)8-9-14(18)19/h4-7,20H,2-3,8-9H2,1H3,(H,15,17)(H,18,19)/b16-12+.
What are the key properties of (4E)-4-[4-(butanoylamino)phenyl]-4-hydroxyiminobutanoic acid?
(4E)-4-[4-(butanoylamino)phenyl]-4-hydroxyiminobutanoic acid has a molecular weight of 278.31 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[4-(butanoylamino)phenyl]-4-hydroxyiminobutanoic acid is sourced from PubChem (CID 22992451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).