(2,5-dimethylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate

C26H22BrNO2 — CID 17261744

IUPAC(2,5-dimethylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
SMILESCc1ccc(C)c(OC(=O)c2cc(-c3ccc(Br)cc3)nc3c(C)cc(C)cc23)c1
InChIInChI=1S/C26H22BrNO2/c1-15-5-6-17(3)24(13-15)30-26(29)22-14-23(19-7-9-20(27)10-8-19)28-25-18(4)11-16(2)12-21(22)25/h5-14H,1-4H3
InChIKeyDOXAOYNMMLRDNB-UHFFFAOYSA-N
MW460.37 g/mol
LogP7.12
Rot. Bonds3

About (2,5-dimethylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate

(2,5-dimethylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate (PubChem CID 17261744) has the molecular formula C26H22BrNO2 and a molecular weight of 460.37 g/mol. Its IUPAC name is (2,5-dimethylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate.

Molecular Properties

Compound Name(2,5-dimethylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
PubChem CID17261744
Molecular FormulaC26H22BrNO2
Molecular Weight460.37 g/mol
Exact Mass459.08
IUPAC Name(2,5-dimethylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
SMILESCc1ccc(C)c(OC(=O)c2cc(-c3ccc(Br)cc3)nc3c(C)cc(C)cc23)c1
InChIInChI=1S/C26H22BrNO2/c1-15-5-6-17(3)24(13-15)30-26(29)22-14-23(19-7-9-20(27)10-8-19)28-25-18(4)11-16(2)12-21(22)25/h5-14H,1-4H3
InChIKeyDOXAOYNMMLRDNB-UHFFFAOYSA-N
XLogP7.12
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.37
LogP ≤ 57.12
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

methyl 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648155
ethyl 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17261151
(4-phenylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 17257947
(4-bromophenyl) 6,8-dimethyl-2-phenylquinoline-4-carboxylate
CID 19648109
(3,4-dimethylphenyl) 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648258
[4-(2-phenylpropan-2-yl)phenyl] 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648142
quinolin-8-yl 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648243
(4-phenylphenyl) 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648246
(2-chlorophenyl) 2-(4-chlorophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648166
(4-methylphenyl) 2-(4-bromophenyl)-8-methylquinoline-4-carboxylate
CID 3837773
propan-2-yl 6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 19648262
(3,4-dimethylphenyl) 2-(4-fluorophenyl)-6,8-dimethylquinoline-4-carboxylate
CID 19648206

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate?
The IUPAC name of (2,5-dimethylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate (CID 17261744) is (2,5-dimethylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate.
What is the SMILES notation for (2,5-dimethylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate?
The canonical SMILES for (2,5-dimethylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate is Cc1ccc(C)c(OC(=O)c2cc(-c3ccc(Br)cc3)nc3c(C)cc(C)cc23)c1.
What is the InChIKey of (2,5-dimethylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate?
The InChIKey is DOXAOYNMMLRDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrNO2/c1-15-5-6-17(3)24(13-15)30-26(29)22-14-23(19-7-9-20(27)10-8-19)28-25-18(4)11-16(2)12-21(22)25/h5-14H,1-4H3.
What are the key properties of (2,5-dimethylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate?
(2,5-dimethylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate has a molecular weight of 460.37 g/mol, XLogP of 7.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl) 2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylate is sourced from PubChem (CID 17261744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).