(E)-1-[4-[(E)-2-(4-bromophenyl)ethenyl]-2-methylquinolin-3-yl]-3-phenylprop-2-en-1-one

C27H20BrNO — CID 162395793

IUPAC(E)-1-[4-[(E)-2-(4-bromophenyl)ethenyl]-2-methylquinolin-3-yl]-3-phenylprop-2-en-1-one
SMILESCc1nc2ccccc2c(/C=C/c2ccc(Br)cc2)c1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C27H20BrNO/c1-19-27(26(30)18-14-20-7-3-2-4-8-20)24(23-9-5-6-10-25(23)29-19)17-13-21-11-15-22(28)16-12-21/h2-18H,1H3/b17-13+,18-14+
InChIKeyIMEPNURZMBFHLX-HBKJEHTGSA-N
MW454.37 g/mol
LogP7.37
Rot. Bonds5

About (E)-1-[4-[(E)-2-(4-bromophenyl)ethenyl]-2-methylquinolin-3-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-[(E)-2-(4-bromophenyl)ethenyl]-2-methylquinolin-3-yl]-3-phenylprop-2-en-1-one (PubChem CID 162395793) has the molecular formula C27H20BrNO and a molecular weight of 454.37 g/mol. Its IUPAC name is (E)-1-[4-[(E)-2-(4-bromophenyl)ethenyl]-2-methylquinolin-3-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[(E)-2-(4-bromophenyl)ethenyl]-2-methylquinolin-3-yl]-3-phenylprop-2-en-1-one
PubChem CID162395793
Molecular FormulaC27H20BrNO
Molecular Weight454.37 g/mol
Exact Mass453.07
IUPAC Name(E)-1-[4-[(E)-2-(4-bromophenyl)ethenyl]-2-methylquinolin-3-yl]-3-phenylprop-2-en-1-one
SMILESCc1nc2ccccc2c(/C=C/c2ccc(Br)cc2)c1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C27H20BrNO/c1-19-27(26(30)18-14-20-7-3-2-4-8-20)24(23-9-5-6-10-25(23)29-19)17-13-21-11-15-22(28)16-12-21/h2-18H,1H3/b17-13+,18-14+
InChIKeyIMEPNURZMBFHLX-HBKJEHTGSA-N
XLogP7.37
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.37
LogP ≤ 57.37
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 (E)-1-[4-[(E)-2-(4-bromophenyl)ethenyl]-2-methylquinolin-3-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[(E)-2-(4-bromophenyl)ethenyl]-2-methylquinolin-3-yl]-3-phenylprop-2-en-1-one (CID 162395793) is (E)-1-[4-[(E)-2-(4-bromophenyl)ethenyl]-2-methylquinolin-3-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[(E)-2-(4-bromophenyl)ethenyl]-2-methylquinolin-3-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[(E)-2-(4-bromophenyl)ethenyl]-2-methylquinolin-3-yl]-3-phenylprop-2-en-1-one is Cc1nc2ccccc2c(/C=C/c2ccc(Br)cc2)c1C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-[4-[(E)-2-(4-bromophenyl)ethenyl]-2-methylquinolin-3-yl]-3-phenylprop-2-en-1-one?
The InChIKey is IMEPNURZMBFHLX-HBKJEHTGSA-N. The full InChI is InChI=1S/C27H20BrNO/c1-19-27(26(30)18-14-20-7-3-2-4-8-20)24(23-9-5-6-10-25(23)29-19)17-13-21-11-15-22(28)16-12-21/h2-18H,1H3/b17-13+,18-14+.
What are the key properties of (E)-1-[4-[(E)-2-(4-bromophenyl)ethenyl]-2-methylquinolin-3-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[(E)-2-(4-bromophenyl)ethenyl]-2-methylquinolin-3-yl]-3-phenylprop-2-en-1-one has a molecular weight of 454.37 g/mol, XLogP of 7.37, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(E)-2-(4-bromophenyl)ethenyl]-2-methylquinolin-3-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 162395793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).