3-acetyl-1-[4-(dimethylamino)phenyl]pent-2-ene-1,4-dione

C15H17NO3 — CID 13295314

IUPAC3-acetyl-1-[4-(dimethylamino)phenyl]pent-2-ene-1,4-dione
SMILESCC(=O)C(=CC(=O)c1ccc(N(C)C)cc1)C(C)=O
InChIInChI=1S/C15H17NO3/c1-10(17)14(11(2)18)9-15(19)12-5-7-13(8-6-12)16(3)4/h5-9H,1-4H3
InChIKeyUYVPWQHBNRRTCA-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.04
Rot. Bonds5

About 3-acetyl-1-[4-(dimethylamino)phenyl]pent-2-ene-1,4-dione

3-acetyl-1-[4-(dimethylamino)phenyl]pent-2-ene-1,4-dione (PubChem CID 13295314) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-acetyl-1-[4-(dimethylamino)phenyl]pent-2-ene-1,4-dione.

Molecular Properties

Compound Name3-acetyl-1-[4-(dimethylamino)phenyl]pent-2-ene-1,4-dione
PubChem CID13295314
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name3-acetyl-1-[4-(dimethylamino)phenyl]pent-2-ene-1,4-dione
SMILESCC(=O)C(=CC(=O)c1ccc(N(C)C)cc1)C(C)=O
InChIInChI=1S/C15H17NO3/c1-10(17)14(11(2)18)9-15(19)12-5-7-13(8-6-12)16(3)4/h5-9H,1-4H3
InChIKeyUYVPWQHBNRRTCA-UHFFFAOYSA-N
XLogP2.04
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-amino-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 102206203
(E)-3-[4-(dimethylamino)phenyl]-1,5-diphenylpent-2-ene-1,5-dione
CID 177497438
4-(dimethylamino)-N'-(4-oxo-4-phenylbut-2-en-2-yl)benzohydrazide
CID 3796469
(E)-1-[4-(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
CID 5356057
1-(4-acetylphenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 54081222
3-methyl-1-[4-(N-phenylanilino)phenyl]but-2-en-1-one
CID 146008386
1-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylidene)hex-2-ene-1,5-dione
CID 163054941
[4-(dimethylamino)phenyl]-phenylmethanone
CID 10737
(E)-4-[4-(dimethylamino)phenyl]-4-methylsulfanylbut-3-en-2-one
CID 10263491
4-(dimethylamino)benzoic acid;hydrochloride
CID 67236590
CID 69397190
CID 69397190
1-[4-(dimethylamino)phenyl]-3-(3-methylphenyl)prop-2-en-1-one
CID 54137742

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-[4-(dimethylamino)phenyl]pent-2-ene-1,4-dione?
The IUPAC name of 3-acetyl-1-[4-(dimethylamino)phenyl]pent-2-ene-1,4-dione (CID 13295314) is 3-acetyl-1-[4-(dimethylamino)phenyl]pent-2-ene-1,4-dione.
What is the SMILES notation for 3-acetyl-1-[4-(dimethylamino)phenyl]pent-2-ene-1,4-dione?
The canonical SMILES for 3-acetyl-1-[4-(dimethylamino)phenyl]pent-2-ene-1,4-dione is CC(=O)C(=CC(=O)c1ccc(N(C)C)cc1)C(C)=O.
What is the InChIKey of 3-acetyl-1-[4-(dimethylamino)phenyl]pent-2-ene-1,4-dione?
The InChIKey is UYVPWQHBNRRTCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10(17)14(11(2)18)9-15(19)12-5-7-13(8-6-12)16(3)4/h5-9H,1-4H3.
What are the key properties of 3-acetyl-1-[4-(dimethylamino)phenyl]pent-2-ene-1,4-dione?
3-acetyl-1-[4-(dimethylamino)phenyl]pent-2-ene-1,4-dione has a molecular weight of 259.30 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-[4-(dimethylamino)phenyl]pent-2-ene-1,4-dione is sourced from PubChem (CID 13295314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).