(E)-1-(3-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)-2-methylprop-2-en-1-one

C20H15BrClNO — CID 52952878

IUPAC(E)-1-(3-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)-2-methylprop-2-en-1-one
SMILESC/C(=C\c1cc2ccc(C)cc2nc1Cl)C(=O)c1cccc(Br)c1
InChIInChI=1S/C20H15BrClNO/c1-12-6-7-14-10-16(20(22)23-18(14)8-12)9-13(2)19(24)15-4-3-5-17(21)11-15/h3-11H,1-2H3/b13-9+
InChIKeyYJNTVCPMZLEJDG-UKTHLTGXSA-N
MW400.70 g/mol
LogP6.25
Rot. Bonds3

About (E)-1-(3-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)-2-methylprop-2-en-1-one

(E)-1-(3-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)-2-methylprop-2-en-1-one (PubChem CID 52952878) has the molecular formula C20H15BrClNO and a molecular weight of 400.70 g/mol. Its IUPAC name is (E)-1-(3-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)-2-methylprop-2-en-1-one
PubChem CID52952878
Molecular FormulaC20H15BrClNO
Molecular Weight400.70 g/mol
Exact Mass399.00
IUPAC Name(E)-1-(3-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)-2-methylprop-2-en-1-one
SMILESC/C(=C\c1cc2ccc(C)cc2nc1Cl)C(=O)c1cccc(Br)c1
InChIInChI=1S/C20H15BrClNO/c1-12-6-7-14-10-16(20(22)23-18(14)8-12)9-13(2)19(24)15-4-3-5-17(21)11-15/h3-11H,1-2H3/b13-9+
InChIKeyYJNTVCPMZLEJDG-UKTHLTGXSA-N
XLogP6.25
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.70
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-(3-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)-2-methylprop-2-en-1-one?
The IUPAC name of (E)-1-(3-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)-2-methylprop-2-en-1-one (CID 52952878) is (E)-1-(3-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)-2-methylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)-2-methylprop-2-en-1-one?
The canonical SMILES for (E)-1-(3-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)-2-methylprop-2-en-1-one is C/C(=C\c1cc2ccc(C)cc2nc1Cl)C(=O)c1cccc(Br)c1.
What is the InChIKey of (E)-1-(3-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)-2-methylprop-2-en-1-one?
The InChIKey is YJNTVCPMZLEJDG-UKTHLTGXSA-N. The full InChI is InChI=1S/C20H15BrClNO/c1-12-6-7-14-10-16(20(22)23-18(14)8-12)9-13(2)19(24)15-4-3-5-17(21)11-15/h3-11H,1-2H3/b13-9+.
What are the key properties of (E)-1-(3-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)-2-methylprop-2-en-1-one?
(E)-1-(3-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)-2-methylprop-2-en-1-one has a molecular weight of 400.70 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-bromophenyl)-3-(2-chloro-7-methylquinolin-3-yl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 52952878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).