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

C21H19NO — CID 6163637

IUPAC(E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-1-ylprop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C21H19NO/c1-22(2)18-13-10-16(11-14-18)12-15-21(23)20-9-5-7-17-6-3-4-8-19(17)20/h3-15H,1-2H3/b15-12+
InChIKeyBBLNMQOXMADQJM-NTCAYCPXSA-N
MW301.39 g/mol
LogP4.80
Rot. Bonds4

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

(E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-1-ylprop-2-en-1-one (PubChem CID 6163637) 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-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-1-ylprop-2-en-1-one
PubChem CID6163637
Molecular FormulaC21H19NO
Molecular Weight301.39 g/mol
Exact Mass301.15
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-1-ylprop-2-en-1-one
SMILESCN(C)c1ccc(/C=C/C(=O)c2cccc3ccccc23)cc1
InChIInChI=1S/C21H19NO/c1-22(2)18-13-10-16(11-14-18)12-15-21(23)20-9-5-7-17-6-3-4-8-19(17)20/h3-15H,1-2H3/b15-12+
InChIKeyBBLNMQOXMADQJM-NTCAYCPXSA-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-1-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-1-ylprop-2-en-1-one (CID 6163637) is (E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-1-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-1-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-1-ylprop-2-en-1-one is CN(C)c1ccc(/C=C/C(=O)c2cccc3ccccc23)cc1.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-1-ylprop-2-en-1-one?
The InChIKey is BBLNMQOXMADQJM-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H19NO/c1-22(2)18-13-10-16(11-14-18)12-15-21(23)20-9-5-7-17-6-3-4-8-19(17)20/h3-15H,1-2H3/b15-12+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-1-ylprop-2-en-1-one?
(E)-3-[4-(dimethylamino)phenyl]-1-naphthalen-1-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-1-ylprop-2-en-1-one is sourced from PubChem (CID 6163637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).