2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate

C24H18BrNO3 — CID 4562617

IUPAC2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate
SMILESO=C(OCCOc1ccccc1)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C24H18BrNO3/c25-18-12-10-17(11-13-18)23-16-21(20-8-4-5-9-22(20)26-23)24(27)29-15-14-28-19-6-2-1-3-7-19/h1-13,16H,14-15H2
InChIKeyXUDHRNTZGPENMR-UHFFFAOYSA-N
MW448.32 g/mol
LogP5.90
Rot. Bonds6

About 2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate

2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate (PubChem CID 4562617) has the molecular formula C24H18BrNO3 and a molecular weight of 448.32 g/mol. Its IUPAC name is 2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate
PubChem CID4562617
Molecular FormulaC24H18BrNO3
Molecular Weight448.32 g/mol
Exact Mass447.05
IUPAC Name2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate
SMILESO=C(OCCOc1ccccc1)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C24H18BrNO3/c25-18-12-10-17(11-13-18)23-16-21(20-8-4-5-9-22(20)26-23)24(27)29-15-14-28-19-6-2-1-3-7-19/h1-13,16H,14-15H2
InChIKeyXUDHRNTZGPENMR-UHFFFAOYSA-N
XLogP5.90
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.32
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3819494
naphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3939151
methyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 874713
2-phenoxyethyl 2-chloroquinoline-4-carboxylate
CID 9009317
(4-bromophenyl)methyl 2-pyridin-4-ylquinoline-4-carboxylate
CID 2404179
4-chlorobutyl 2-phenylquinoline-4-carboxylate
CID 166607303
2-(3-bromophenoxy)ethyl 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 4008929
[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 23882892
2-(4-methylphenoxy)ethyl 2-(furan-2-yl)quinoline-4-carboxylate
CID 7825231
2-(4-chlorophenoxy)ethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 3916137
(1-methoxy-1-oxopropan-2-yl) 2-(4-bromophenyl)quinoline-4-carboxylate
CID 16568800
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 2-(4-bromophenyl)quinoline-4-carboxylate
CID 2383760

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate?
The IUPAC name of 2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate (CID 4562617) is 2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate?
The canonical SMILES for 2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate is O=C(OCCOc1ccccc1)c1cc(-c2ccc(Br)cc2)nc2ccccc12.
What is the InChIKey of 2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate?
The InChIKey is XUDHRNTZGPENMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrNO3/c25-18-12-10-17(11-13-18)23-16-21(20-8-4-5-9-22(20)26-23)24(27)29-15-14-28-19-6-2-1-3-7-19/h1-13,16H,14-15H2.
What are the key properties of 2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate?
2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate has a molecular weight of 448.32 g/mol, XLogP of 5.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 4562617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).