(E)-1-(4-aminophenyl)-7-(4-propylphenyl)hept-2-en-1-one

C22H27NO — CID 142946353

IUPAC(E)-1-(4-aminophenyl)-7-(4-propylphenyl)hept-2-en-1-one
SMILESCCCc1ccc(CCCC/C=C/C(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C22H27NO/c1-2-7-18-10-12-19(13-11-18)8-5-3-4-6-9-22(24)20-14-16-21(23)17-15-20/h6,9-17H,2-5,7-8,23H2,1H3/b9-6+
InChIKeyLCQYKTRHKOSLQA-RMKNXTFCSA-N
MW321.46 g/mol
LogP5.37
Rot. Bonds9

About (E)-1-(4-aminophenyl)-7-(4-propylphenyl)hept-2-en-1-one

(E)-1-(4-aminophenyl)-7-(4-propylphenyl)hept-2-en-1-one (PubChem CID 142946353) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is (E)-1-(4-aminophenyl)-7-(4-propylphenyl)hept-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-aminophenyl)-7-(4-propylphenyl)hept-2-en-1-one
PubChem CID142946353
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name(E)-1-(4-aminophenyl)-7-(4-propylphenyl)hept-2-en-1-one
SMILESCCCc1ccc(CCCC/C=C/C(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C22H27NO/c1-2-7-18-10-12-19(13-11-18)8-5-3-4-6-9-22(24)20-14-16-21(23)17-15-20/h6,9-17H,2-5,7-8,23H2,1H3/b9-6+
InChIKeyLCQYKTRHKOSLQA-RMKNXTFCSA-N
XLogP5.37
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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)-1-(4-aminophenyl)-7-(4-propylphenyl)hept-2-en-1-one?
The IUPAC name of (E)-1-(4-aminophenyl)-7-(4-propylphenyl)hept-2-en-1-one (CID 142946353) is (E)-1-(4-aminophenyl)-7-(4-propylphenyl)hept-2-en-1-one.
What is the SMILES notation for (E)-1-(4-aminophenyl)-7-(4-propylphenyl)hept-2-en-1-one?
The canonical SMILES for (E)-1-(4-aminophenyl)-7-(4-propylphenyl)hept-2-en-1-one is CCCc1ccc(CCCC/C=C/C(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of (E)-1-(4-aminophenyl)-7-(4-propylphenyl)hept-2-en-1-one?
The InChIKey is LCQYKTRHKOSLQA-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H27NO/c1-2-7-18-10-12-19(13-11-18)8-5-3-4-6-9-22(24)20-14-16-21(23)17-15-20/h6,9-17H,2-5,7-8,23H2,1H3/b9-6+.
What are the key properties of (E)-1-(4-aminophenyl)-7-(4-propylphenyl)hept-2-en-1-one?
(E)-1-(4-aminophenyl)-7-(4-propylphenyl)hept-2-en-1-one has a molecular weight of 321.46 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-aminophenyl)-7-(4-propylphenyl)hept-2-en-1-one is sourced from PubChem (CID 142946353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).