1-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylidene)hex-2-ene-1,5-dione

C17H21NO3 — CID 163054941

IUPAC1-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylidene)hex-2-ene-1,5-dione
SMILESCC(=O)C(C=CC(=O)c1ccc(N(C)C)cc1)=CC(C)O
InChIInChI=1S/C17H21NO3/c1-12(19)11-15(13(2)20)7-10-17(21)14-5-8-16(9-6-14)18(3)4/h5-12,19H,1-4H3
InChIKeyMRTPTEUOZFQYHW-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.39
Rot. Bonds6

About 1-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylidene)hex-2-ene-1,5-dione

1-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylidene)hex-2-ene-1,5-dione (PubChem CID 163054941) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylidene)hex-2-ene-1,5-dione.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylidene)hex-2-ene-1,5-dione
PubChem CID163054941
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name1-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylidene)hex-2-ene-1,5-dione
SMILESCC(=O)C(C=CC(=O)c1ccc(N(C)C)cc1)=CC(C)O
InChIInChI=1S/C17H21NO3/c1-12(19)11-15(13(2)20)7-10-17(21)14-5-8-16(9-6-14)18(3)4/h5-12,19H,1-4H3
InChIKeyMRTPTEUOZFQYHW-UHFFFAOYSA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylidene)hex-2-ene-1,5-dione?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylidene)hex-2-ene-1,5-dione (CID 163054941) is 1-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylidene)hex-2-ene-1,5-dione.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylidene)hex-2-ene-1,5-dione?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylidene)hex-2-ene-1,5-dione is CC(=O)C(C=CC(=O)c1ccc(N(C)C)cc1)=CC(C)O.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylidene)hex-2-ene-1,5-dione?
The InChIKey is MRTPTEUOZFQYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12(19)11-15(13(2)20)7-10-17(21)14-5-8-16(9-6-14)18(3)4/h5-12,19H,1-4H3.
What are the key properties of 1-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylidene)hex-2-ene-1,5-dione?
1-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylidene)hex-2-ene-1,5-dione has a molecular weight of 287.36 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-4-(2-hydroxypropylidene)hex-2-ene-1,5-dione is sourced from PubChem (CID 163054941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).