(Z)-4-(5-tert-butyl-2-hydroxyanilino)pent-3-en-2-one

C15H21NO2 — CID 139061491

IUPAC(Z)-4-(5-tert-butyl-2-hydroxyanilino)pent-3-en-2-one
SMILESCC(=O)/C=C(/C)Nc1cc(C(C)(C)C)ccc1O
InChIInChI=1S/C15H21NO2/c1-10(8-11(2)17)16-13-9-12(15(3,4)5)6-7-14(13)18/h6-9,16,18H,1-5H3/b10-8-
InChIKeyDYEFKBAUJNLCMA-NTMALXAHSA-N
MW247.34 g/mol
LogP3.59
Rot. Bonds3

About (Z)-4-(5-tert-butyl-2-hydroxyanilino)pent-3-en-2-one

(Z)-4-(5-tert-butyl-2-hydroxyanilino)pent-3-en-2-one (PubChem CID 139061491) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (Z)-4-(5-tert-butyl-2-hydroxyanilino)pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(5-tert-butyl-2-hydroxyanilino)pent-3-en-2-one
PubChem CID139061491
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(Z)-4-(5-tert-butyl-2-hydroxyanilino)pent-3-en-2-one
SMILESCC(=O)/C=C(/C)Nc1cc(C(C)(C)C)ccc1O
InChIInChI=1S/C15H21NO2/c1-10(8-11(2)17)16-13-9-12(15(3,4)5)6-7-14(13)18/h6-9,16,18H,1-5H3/b10-8-
InChIKeyDYEFKBAUJNLCMA-NTMALXAHSA-N
XLogP3.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2-hydroxy-5-methylanilino)pent-3-en-2-one
CID 177457771
N,N'-bis(5-tert-butyl-2-hydroxyphenyl)oxamide
CID 10524086
(Z)-4-(5-tert-butyl-2-hydroxyanilino)-4-oxobut-2-enoic acid
CID 101041653
N-(5-tert-butyl-2-hydroxyphenyl)pentanamide
CID 29265334
N-(5-tert-butyl-2-hydroxyphenyl)tetradecanamide
CID 58819419
N-(5-tert-butyl-2-hydroxyphenyl)-4-methoxybutanamide
CID 47266829
(2R)-2-acetamido-N-(5-tert-butyl-2-hydroxyphenyl)-3-methylbutanamide
CID 51922854
N-(5-tert-butyl-2-hydroxyphenyl)-3-fluoro-4-methylbenzamide
CID 27673068
(E)-4-(5-chloro-2-hydroxyanilino)-1,1,1-trifluoropent-3-en-2-one
CID 177486679
N-(5-tert-butyl-2-hydroxyphenyl)-3,4-dimethylbenzamide
CID 51573262
N-(5-tert-butyl-2-hydroxyphenyl)-3-chloro-4-hydroxybenzamide
CID 29265235
N-[5-[2-(3-acetamido-4-hydroxyphenyl)-4-methylpentan-2-yl]-2-hydroxyphenyl]acetamide
CID 139610538

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(5-tert-butyl-2-hydroxyanilino)pent-3-en-2-one?
The IUPAC name of (Z)-4-(5-tert-butyl-2-hydroxyanilino)pent-3-en-2-one (CID 139061491) is (Z)-4-(5-tert-butyl-2-hydroxyanilino)pent-3-en-2-one.
What is the SMILES notation for (Z)-4-(5-tert-butyl-2-hydroxyanilino)pent-3-en-2-one?
The canonical SMILES for (Z)-4-(5-tert-butyl-2-hydroxyanilino)pent-3-en-2-one is CC(=O)/C=C(/C)Nc1cc(C(C)(C)C)ccc1O.
What is the InChIKey of (Z)-4-(5-tert-butyl-2-hydroxyanilino)pent-3-en-2-one?
The InChIKey is DYEFKBAUJNLCMA-NTMALXAHSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10(8-11(2)17)16-13-9-12(15(3,4)5)6-7-14(13)18/h6-9,16,18H,1-5H3/b10-8-.
What are the key properties of (Z)-4-(5-tert-butyl-2-hydroxyanilino)pent-3-en-2-one?
(Z)-4-(5-tert-butyl-2-hydroxyanilino)pent-3-en-2-one has a molecular weight of 247.34 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(5-tert-butyl-2-hydroxyanilino)pent-3-en-2-one is sourced from PubChem (CID 139061491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).