(4-bromophenyl)methyl 2-pyridin-4-ylquinoline-4-carboxylate

C22H15BrN2O2 — CID 2404179

IUPAC(4-bromophenyl)methyl 2-pyridin-4-ylquinoline-4-carboxylate
SMILESO=C(OCc1ccc(Br)cc1)c1cc(-c2ccncc2)nc2ccccc12
InChIInChI=1S/C22H15BrN2O2/c23-17-7-5-15(6-8-17)14-27-22(26)19-13-21(16-9-11-24-12-10-16)25-20-4-2-1-3-18(19)20/h1-13H,14H2
InChIKeyQQKKDAJUZRLQBR-UHFFFAOYSA-N
MW419.28 g/mol
LogP5.42
Rot. Bonds4

About (4-bromophenyl)methyl 2-pyridin-4-ylquinoline-4-carboxylate

(4-bromophenyl)methyl 2-pyridin-4-ylquinoline-4-carboxylate (PubChem CID 2404179) has the molecular formula C22H15BrN2O2 and a molecular weight of 419.28 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2-pyridin-4-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2-pyridin-4-ylquinoline-4-carboxylate
PubChem CID2404179
Molecular FormulaC22H15BrN2O2
Molecular Weight419.28 g/mol
Exact Mass418.03
IUPAC Name(4-bromophenyl)methyl 2-pyridin-4-ylquinoline-4-carboxylate
SMILESO=C(OCc1ccc(Br)cc1)c1cc(-c2ccncc2)nc2ccccc12
InChIInChI=1S/C22H15BrN2O2/c23-17-7-5-15(6-8-17)14-27-22(26)19-13-21(16-9-11-24-12-10-16)25-20-4-2-1-3-18(19)20/h1-13H,14H2
InChIKeyQQKKDAJUZRLQBR-UHFFFAOYSA-N
XLogP5.42
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.28
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 23882892
naphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3939151
(4-methoxycarbonylphenyl)methyl 2-phenylquinoline-4-carboxylate
CID 7866939
(4-methoxycarbonylphenyl)methyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3995735
2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 4562617
(4-cyanophenyl)methyl 2-(4-methylphenyl)quinoline-4-carboxylate
CID 4602082
methyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 874713
(4-cyclopropyl-1,3-thiazol-2-yl)methyl 2-pyridin-4-ylquinoline-4-carboxylate
CID 146086718
pentyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3819494
(4-tert-butylphenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 4317216
(3,4-dichlorophenyl)methyl 2-(4-ethylphenyl)quinoline-4-carboxylate
CID 126188190
benzyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 2366983

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2-pyridin-4-ylquinoline-4-carboxylate?
The IUPAC name of (4-bromophenyl)methyl 2-pyridin-4-ylquinoline-4-carboxylate (CID 2404179) is (4-bromophenyl)methyl 2-pyridin-4-ylquinoline-4-carboxylate.
What is the SMILES notation for (4-bromophenyl)methyl 2-pyridin-4-ylquinoline-4-carboxylate?
The canonical SMILES for (4-bromophenyl)methyl 2-pyridin-4-ylquinoline-4-carboxylate is O=C(OCc1ccc(Br)cc1)c1cc(-c2ccncc2)nc2ccccc12.
What is the InChIKey of (4-bromophenyl)methyl 2-pyridin-4-ylquinoline-4-carboxylate?
The InChIKey is QQKKDAJUZRLQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrN2O2/c23-17-7-5-15(6-8-17)14-27-22(26)19-13-21(16-9-11-24-12-10-16)25-20-4-2-1-3-18(19)20/h1-13H,14H2.
What are the key properties of (4-bromophenyl)methyl 2-pyridin-4-ylquinoline-4-carboxylate?
(4-bromophenyl)methyl 2-pyridin-4-ylquinoline-4-carboxylate has a molecular weight of 419.28 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2-pyridin-4-ylquinoline-4-carboxylate is sourced from PubChem (CID 2404179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).