naphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate

C27H18BrNO2 — CID 3939151

IUPACnaphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate
SMILESO=C(OCc1cccc2ccccc12)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C27H18BrNO2/c28-21-14-12-19(13-15-21)26-16-24(23-10-3-4-11-25(23)29-26)27(30)31-17-20-8-5-7-18-6-1-2-9-22(18)20/h1-16H,17H2
InChIKeyICLZUNQJNFGOCS-UHFFFAOYSA-N
MW468.35 g/mol
LogP7.17
Rot. Bonds4

About naphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate

naphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate (PubChem CID 3939151) has the molecular formula C27H18BrNO2 and a molecular weight of 468.35 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate
PubChem CID3939151
Molecular FormulaC27H18BrNO2
Molecular Weight468.35 g/mol
Exact Mass467.05
IUPAC Namenaphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate
SMILESO=C(OCc1cccc2ccccc12)c1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C27H18BrNO2/c28-21-14-12-19(13-15-21)26-16-24(23-10-3-4-11-25(23)29-26)27(30)31-17-20-8-5-7-18-6-1-2-9-22(18)20/h1-16H,17H2
InChIKeyICLZUNQJNFGOCS-UHFFFAOYSA-N
XLogP7.17
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.35
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

naphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3964201
(4-bromophenyl)methyl 2-pyridin-4-ylquinoline-4-carboxylate
CID 2404179
naphthalen-1-ylmethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 3310095
2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 4562617
(2-fluorophenyl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 23940568
methyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 874713
(2-fluorophenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 7701146
pentyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3819494
[2-[ethyl(naphthalen-1-yl)amino]-2-oxoethyl] 2-(4-bromophenyl)quinoline-4-carboxylate
CID 2383760
(2,4-dichlorophenyl)methyl 2-(3-bromophenyl)quinoline-4-carboxylate
CID 2435710
[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 23882892
(2,6-dimethoxyphenyl) 2-(4-bromophenyl)quinoline-4-carboxylate
CID 2382181

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate?
The IUPAC name of naphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate (CID 3939151) is naphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate.
What is the SMILES notation for naphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate?
The canonical SMILES for naphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate is O=C(OCc1cccc2ccccc12)c1cc(-c2ccc(Br)cc2)nc2ccccc12.
What is the InChIKey of naphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate?
The InChIKey is ICLZUNQJNFGOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrNO2/c28-21-14-12-19(13-15-21)26-16-24(23-10-3-4-11-25(23)29-26)27(30)31-17-20-8-5-7-18-6-1-2-9-22(18)20/h1-16H,17H2.
What are the key properties of naphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate?
naphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate has a molecular weight of 468.35 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 3939151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).