[4-(2-phenylpropan-2-yl)phenyl] 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate

C33H28BrNO2 — CID 19648142

IUPAC[4-(2-phenylpropan-2-yl)phenyl] 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
SMILESCc1cc(C)c2nc(-c3ccc(Br)cc3)cc(C(=O)Oc3ccc(C(C)(C)c4ccccc4)cc3)c2c1
InChIInChI=1S/C33H28BrNO2/c1-21-18-22(2)31-28(19-21)29(20-30(35-31)23-10-14-26(34)15-11-23)32(36)37-27-16-12-25(13-17-27)33(3,4)24-8-6-5-7-9-24/h5-20H,1-4H3
InChIKeyODMAYVPQHSZETH-UHFFFAOYSA-N
MW550.50 g/mol
LogP8.83
Rot. Bonds5

About [4-(2-phenylpropan-2-yl)phenyl] 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate

[4-(2-phenylpropan-2-yl)phenyl] 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate (PubChem CID 19648142) has the molecular formula C33H28BrNO2 and a molecular weight of 550.50 g/mol. Its IUPAC name is [4-(2-phenylpropan-2-yl)phenyl] 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate.

Molecular Properties

Compound Name[4-(2-phenylpropan-2-yl)phenyl] 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
PubChem CID19648142
Molecular FormulaC33H28BrNO2
Molecular Weight550.50 g/mol
Exact Mass549.13
IUPAC Name[4-(2-phenylpropan-2-yl)phenyl] 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
SMILESCc1cc(C)c2nc(-c3ccc(Br)cc3)cc(C(=O)Oc3ccc(C(C)(C)c4ccccc4)cc3)c2c1
InChIInChI=1S/C33H28BrNO2/c1-21-18-22(2)31-28(19-21)29(20-30(35-31)23-10-14-26(34)15-11-23)32(36)37-27-16-12-25(13-17-27)33(3,4)24-8-6-5-7-9-24/h5-20H,1-4H3
InChIKeyODMAYVPQHSZETH-UHFFFAOYSA-N
XLogP8.83
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.50
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-phenylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17257947
(4-bromophenyl) 6,8-dimethyl-2-phenylquinoline-4-carboxylate
CID 19648109
(4-phenylphenyl) 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648246
(4-tert-butylphenyl) 2-(4-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648216
(4-methylphenyl) 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate
CID 3837773
methyl 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648155
(2,5-dimethylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17261744
ethyl 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17261151
(3,4-dimethylphenyl) 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648258
[4-(2-phenylpropan-2-yl)phenyl] 2-(4-chlorophenyl)-3,6,8-trimethylquinoline-4-carboxylate
CID 17258128
(4-methoxyphenyl) 2-(3-methoxyphenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17261073
(3,4-dimethylphenyl) 2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648206

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylpropan-2-yl)phenyl] 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate?
The IUPAC name of [4-(2-phenylpropan-2-yl)phenyl] 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate (CID 19648142) is [4-(2-phenylpropan-2-yl)phenyl] 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate.
What is the SMILES notation for [4-(2-phenylpropan-2-yl)phenyl] 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate?
The canonical SMILES for [4-(2-phenylpropan-2-yl)phenyl] 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate is Cc1cc(C)c2nc(-c3ccc(Br)cc3)cc(C(=O)Oc3ccc(C(C)(C)c4ccccc4)cc3)c2c1.
What is the InChIKey of [4-(2-phenylpropan-2-yl)phenyl] 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate?
The InChIKey is ODMAYVPQHSZETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BrNO2/c1-21-18-22(2)31-28(19-21)29(20-30(35-31)23-10-14-26(34)15-11-23)32(36)37-27-16-12-25(13-17-27)33(3,4)24-8-6-5-7-9-24/h5-20H,1-4H3.
What are the key properties of [4-(2-phenylpropan-2-yl)phenyl] 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate?
[4-(2-phenylpropan-2-yl)phenyl] 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate has a molecular weight of 550.50 g/mol, XLogP of 8.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylpropan-2-yl)phenyl] 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate is sourced from PubChem (CID 19648142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).