1-(2-aminophenyl)-3-(1-tritylimidazol-2-yl)prop-2-en-1-one

C31H25N3O — CID 54056735

IUPAC1-(2-aminophenyl)-3-(1-tritylimidazol-2-yl)prop-2-en-1-one
SMILESNc1ccccc1C(=O)C=Cc1nccn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H25N3O/c32-28-19-11-10-18-27(28)29(35)20-21-30-33-22-23-34(30)31(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-23H,32H2
InChIKeyLWTXCMPGQWJNIK-UHFFFAOYSA-N
MW455.56 g/mol
LogP6.20
Rot. Bonds7

About 1-(2-aminophenyl)-3-(1-tritylimidazol-2-yl)prop-2-en-1-one

1-(2-aminophenyl)-3-(1-tritylimidazol-2-yl)prop-2-en-1-one (PubChem CID 54056735) has the molecular formula C31H25N3O and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-(2-aminophenyl)-3-(1-tritylimidazol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2-aminophenyl)-3-(1-tritylimidazol-2-yl)prop-2-en-1-one
PubChem CID54056735
Molecular FormulaC31H25N3O
Molecular Weight455.56 g/mol
Exact Mass455.20
IUPAC Name1-(2-aminophenyl)-3-(1-tritylimidazol-2-yl)prop-2-en-1-one
SMILESNc1ccccc1C(=O)C=Cc1nccn1C(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H25N3O/c32-28-19-11-10-18-27(28)29(35)20-21-30-33-22-23-34(30)31(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-23H,32H2
InChIKeyLWTXCMPGQWJNIK-UHFFFAOYSA-N
XLogP6.20
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-aminophenyl)-3-(1-tritylimidazol-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(2-aminophenyl)-3-(1-tritylimidazol-2-yl)prop-2-en-1-one (CID 54056735) is 1-(2-aminophenyl)-3-(1-tritylimidazol-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(2-aminophenyl)-3-(1-tritylimidazol-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(2-aminophenyl)-3-(1-tritylimidazol-2-yl)prop-2-en-1-one is Nc1ccccc1C(=O)C=Cc1nccn1C(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-(2-aminophenyl)-3-(1-tritylimidazol-2-yl)prop-2-en-1-one?
The InChIKey is LWTXCMPGQWJNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N3O/c32-28-19-11-10-18-27(28)29(35)20-21-30-33-22-23-34(30)31(24-12-4-1-5-13-24,25-14-6-2-7-15-25)26-16-8-3-9-17-26/h1-23H,32H2.
What are the key properties of 1-(2-aminophenyl)-3-(1-tritylimidazol-2-yl)prop-2-en-1-one?
1-(2-aminophenyl)-3-(1-tritylimidazol-2-yl)prop-2-en-1-one has a molecular weight of 455.56 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminophenyl)-3-(1-tritylimidazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 54056735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).