(E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylprop-2-en-1-one

C21H19NO — CID 5344091

IUPAC(E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylprop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H19NO/c1-22(2)20-12-7-16(8-13-20)9-14-21(23)19-11-10-17-5-3-4-6-18(17)15-19/h3-15H,1-2H3/b14-9+
InChIKeyQYPURTOLIAZLRZ-NTEUORMPSA-N
MW301.39 g/mol
LogP4.80
Rot. Bonds4

About (E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylprop-2-en-1-one

(E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylprop-2-en-1-one (PubChem CID 5344091) has the molecular formula C21H19NO and a molecular weight of 301.39 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylprop-2-en-1-one
PubChem CID5344091
Molecular FormulaC21H19NO
Molecular Weight301.39 g/mol
Exact Mass301.15
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylprop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C21H19NO/c1-22(2)20-12-7-16(8-13-20)9-14-21(23)19-11-10-17-5-3-4-6-18(17)15-19/h3-15H,1-2H3/b14-9+
InChIKeyQYPURTOLIAZLRZ-NTEUORMPSA-N
XLogP4.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylprop-2-en-1-one (CID 5344091) is (E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylprop-2-en-1-one is CN(C)c1ccc(/C=C/C(=O)c2ccc3ccccc3c2)cc1.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylprop-2-en-1-one?
The InChIKey is QYPURTOLIAZLRZ-NTEUORMPSA-N. The full InChI is InChI=1S/C21H19NO/c1-22(2)20-12-7-16(8-13-20)9-14-21(23)19-11-10-17-5-3-4-6-18(17)15-19/h3-15H,1-2H3/b14-9+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylprop-2-en-1-one?
(E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylprop-2-en-1-one has a molecular weight of 301.39 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-2-ylprop-2-en-1-one is sourced from PubChem (CID 5344091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).