(Z)-3-(4-bromophenyl)-1-(2,6-dimethyl-4-phenylquinolin-3-yl)prop-2-en-1-one

C26H20BrNO — CID 5344004

IUPAC(Z)-3-(4-bromophenyl)-1-(2,6-dimethyl-4-phenylquinolin-3-yl)prop-2-en-1-one
SMILESCc1ccc2nc(C)c(C(=O)/C=C\c3ccc(Br)cc3)c(-c3ccccc3)c2c1
InChIInChI=1S/C26H20BrNO/c1-17-8-14-23-22(16-17)26(20-6-4-3-5-7-20)25(18(2)28-23)24(29)15-11-19-9-12-21(27)13-10-19/h3-16H,1-2H3/b15-11-
InChIKeyDDDWLUNZOSDSIJ-PTNGSMBKSA-N
MW442.36 g/mol
LogP7.18
Rot. Bonds4

About (Z)-3-(4-bromophenyl)-1-(2,6-dimethyl-4-phenylquinolin-3-yl)prop-2-en-1-one

(Z)-3-(4-bromophenyl)-1-(2,6-dimethyl-4-phenylquinolin-3-yl)prop-2-en-1-one (PubChem CID 5344004) has the molecular formula C26H20BrNO and a molecular weight of 442.36 g/mol. Its IUPAC name is (Z)-3-(4-bromophenyl)-1-(2,6-dimethyl-4-phenylquinolin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(4-bromophenyl)-1-(2,6-dimethyl-4-phenylquinolin-3-yl)prop-2-en-1-one
PubChem CID5344004
Molecular FormulaC26H20BrNO
Molecular Weight442.36 g/mol
Exact Mass441.07
IUPAC Name(Z)-3-(4-bromophenyl)-1-(2,6-dimethyl-4-phenylquinolin-3-yl)prop-2-en-1-one
SMILESCc1ccc2nc(C)c(C(=O)/C=C\c3ccc(Br)cc3)c(-c3ccccc3)c2c1
InChIInChI=1S/C26H20BrNO/c1-17-8-14-23-22(16-17)26(20-6-4-3-5-7-20)25(18(2)28-23)24(29)15-11-19-9-12-21(27)13-10-19/h3-16H,1-2H3/b15-11-
InChIKeyDDDWLUNZOSDSIJ-PTNGSMBKSA-N
XLogP7.18
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.36
LogP ≤ 57.18
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 (Z)-3-(4-bromophenyl)-1-(2,6-dimethyl-4-phenylquinolin-3-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(4-bromophenyl)-1-(2,6-dimethyl-4-phenylquinolin-3-yl)prop-2-en-1-one (CID 5344004) is (Z)-3-(4-bromophenyl)-1-(2,6-dimethyl-4-phenylquinolin-3-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(4-bromophenyl)-1-(2,6-dimethyl-4-phenylquinolin-3-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(4-bromophenyl)-1-(2,6-dimethyl-4-phenylquinolin-3-yl)prop-2-en-1-one is Cc1ccc2nc(C)c(C(=O)/C=C\c3ccc(Br)cc3)c(-c3ccccc3)c2c1.
What is the InChIKey of (Z)-3-(4-bromophenyl)-1-(2,6-dimethyl-4-phenylquinolin-3-yl)prop-2-en-1-one?
The InChIKey is DDDWLUNZOSDSIJ-PTNGSMBKSA-N. The full InChI is InChI=1S/C26H20BrNO/c1-17-8-14-23-22(16-17)26(20-6-4-3-5-7-20)25(18(2)28-23)24(29)15-11-19-9-12-21(27)13-10-19/h3-16H,1-2H3/b15-11-.
What are the key properties of (Z)-3-(4-bromophenyl)-1-(2,6-dimethyl-4-phenylquinolin-3-yl)prop-2-en-1-one?
(Z)-3-(4-bromophenyl)-1-(2,6-dimethyl-4-phenylquinolin-3-yl)prop-2-en-1-one has a molecular weight of 442.36 g/mol, XLogP of 7.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-bromophenyl)-1-(2,6-dimethyl-4-phenylquinolin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 5344004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).