3-(4-bromophenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one

C25H18BrNO — CID 91168952

IUPAC3-(4-bromophenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one
SMILESCc1nc2ccccc2c(-c2ccccc2)c1C(=O)C=Cc1ccc(Br)cc1
InChIInChI=1S/C25H18BrNO/c1-17-24(23(28)16-13-18-11-14-20(26)15-12-18)25(19-7-3-2-4-8-19)21-9-5-6-10-22(21)27-17/h2-16H,1H3
InChIKeyHCDAMSMNDKHXPO-UHFFFAOYSA-N
MW428.33 g/mol
LogP6.87
Rot. Bonds4

About 3-(4-bromophenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one

3-(4-bromophenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one (PubChem CID 91168952) has the molecular formula C25H18BrNO and a molecular weight of 428.33 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one
PubChem CID91168952
Molecular FormulaC25H18BrNO
Molecular Weight428.33 g/mol
Exact Mass427.06
IUPAC Name3-(4-bromophenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one
SMILESCc1nc2ccccc2c(-c2ccccc2)c1C(=O)C=Cc1ccc(Br)cc1
InChIInChI=1S/C25H18BrNO/c1-17-24(23(28)16-13-18-11-14-20(26)15-12-18)25(19-7-3-2-4-8-19)21-9-5-6-10-22(21)27-17/h2-16H,1H3
InChIKeyHCDAMSMNDKHXPO-UHFFFAOYSA-N
XLogP6.87
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.33
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(4-bromophenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one?
The IUPAC name of 3-(4-bromophenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one (CID 91168952) is 3-(4-bromophenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one?
The canonical SMILES for 3-(4-bromophenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one is Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)C=Cc1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one?
The InChIKey is HCDAMSMNDKHXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrNO/c1-17-24(23(28)16-13-18-11-14-20(26)15-12-18)25(19-7-3-2-4-8-19)21-9-5-6-10-22(21)27-17/h2-16H,1H3.
What are the key properties of 3-(4-bromophenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one?
3-(4-bromophenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one has a molecular weight of 428.33 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(2-methyl-4-phenylquinolin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 91168952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).