(Z)-1-(4-acetylphenyl)-3-(diethylamino)-3-phenylprop-2-en-1-one

C21H23NO2 — CID 135034122

IUPAC(Z)-1-(4-acetylphenyl)-3-(diethylamino)-3-phenylprop-2-en-1-one
SMILESCCN(CC)/C(=C\C(=O)c1ccc(C(C)=O)cc1)c1ccccc1
InChIInChI=1S/C21H23NO2/c1-4-22(5-2)20(18-9-7-6-8-10-18)15-21(24)19-13-11-17(12-14-19)16(3)23/h6-15H,4-5H2,1-3H3/b20-15-
InChIKeyRYBMUTYEORYOBO-HKWRFOASSA-N
MW321.42 g/mol
LogP4.45
Rot. Bonds7

About (Z)-1-(4-acetylphenyl)-3-(diethylamino)-3-phenylprop-2-en-1-one

(Z)-1-(4-acetylphenyl)-3-(diethylamino)-3-phenylprop-2-en-1-one (PubChem CID 135034122) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is (Z)-1-(4-acetylphenyl)-3-(diethylamino)-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-acetylphenyl)-3-(diethylamino)-3-phenylprop-2-en-1-one
PubChem CID135034122
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name(Z)-1-(4-acetylphenyl)-3-(diethylamino)-3-phenylprop-2-en-1-one
SMILESCCN(CC)/C(=C\C(=O)c1ccc(C(C)=O)cc1)c1ccccc1
InChIInChI=1S/C21H23NO2/c1-4-22(5-2)20(18-9-7-6-8-10-18)15-21(24)19-13-11-17(12-14-19)16(3)23/h6-15H,4-5H2,1-3H3/b20-15-
InChIKeyRYBMUTYEORYOBO-HKWRFOASSA-N
XLogP4.45
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-acetylphenyl)-3-(diethylamino)-3-phenylprop-2-en-1-one?
The IUPAC name of (Z)-1-(4-acetylphenyl)-3-(diethylamino)-3-phenylprop-2-en-1-one (CID 135034122) is (Z)-1-(4-acetylphenyl)-3-(diethylamino)-3-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-1-(4-acetylphenyl)-3-(diethylamino)-3-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-1-(4-acetylphenyl)-3-(diethylamino)-3-phenylprop-2-en-1-one is CCN(CC)/C(=C\C(=O)c1ccc(C(C)=O)cc1)c1ccccc1.
What is the InChIKey of (Z)-1-(4-acetylphenyl)-3-(diethylamino)-3-phenylprop-2-en-1-one?
The InChIKey is RYBMUTYEORYOBO-HKWRFOASSA-N. The full InChI is InChI=1S/C21H23NO2/c1-4-22(5-2)20(18-9-7-6-8-10-18)15-21(24)19-13-11-17(12-14-19)16(3)23/h6-15H,4-5H2,1-3H3/b20-15-.
What are the key properties of (Z)-1-(4-acetylphenyl)-3-(diethylamino)-3-phenylprop-2-en-1-one?
(Z)-1-(4-acetylphenyl)-3-(diethylamino)-3-phenylprop-2-en-1-one has a molecular weight of 321.42 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-acetylphenyl)-3-(diethylamino)-3-phenylprop-2-en-1-one is sourced from PubChem (CID 135034122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).