[(1S)-1-pyridin-4-ylethyl] 8-bromonaphthalene-1-carboxylate

C18H14BrNO2 — CID 11739763

IUPAC[(1S)-1-pyridin-4-ylethyl] 8-bromonaphthalene-1-carboxylate
SMILESC[C@H](OC(=O)c1cccc2cccc(Br)c12)c1ccncc1
InChIInChI=1S/C18H14BrNO2/c1-12(13-8-10-20-11-9-13)22-18(21)15-6-2-4-14-5-3-7-16(19)17(14)15/h2-12H,1H3/t12-/m0/s1
InChIKeyNXSKBIHKIHKYIT-LBPRGKRZSA-N
MW356.22 g/mol
LogP4.92
Rot. Bonds3

About [(1S)-1-pyridin-4-ylethyl] 8-bromonaphthalene-1-carboxylate

[(1S)-1-pyridin-4-ylethyl] 8-bromonaphthalene-1-carboxylate (PubChem CID 11739763) has the molecular formula C18H14BrNO2 and a molecular weight of 356.22 g/mol. Its IUPAC name is [(1S)-1-pyridin-4-ylethyl] 8-bromonaphthalene-1-carboxylate.

Molecular Properties

Compound Name[(1S)-1-pyridin-4-ylethyl] 8-bromonaphthalene-1-carboxylate
PubChem CID11739763
Molecular FormulaC18H14BrNO2
Molecular Weight356.22 g/mol
Exact Mass355.02
IUPAC Name[(1S)-1-pyridin-4-ylethyl] 8-bromonaphthalene-1-carboxylate
SMILESC[C@H](OC(=O)c1cccc2cccc(Br)c12)c1ccncc1
InChIInChI=1S/C18H14BrNO2/c1-12(13-8-10-20-11-9-13)22-18(21)15-6-2-4-14-5-3-7-16(19)17(14)15/h2-12H,1H3/t12-/m0/s1
InChIKeyNXSKBIHKIHKYIT-LBPRGKRZSA-N
XLogP4.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-1-pyridin-4-ylethyl] 2-ethoxynaphthalene-1-carboxylate
CID 11472701
[(1S)-1-pyridin-4-ylethyl] 3-hydroxy-7-methoxynaphthalene-2-carboxylate
CID 11359187
tris(8-bromonaphthalene-1-carboxylate);indium(3+)
CID 22604448
[(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxy-3-methylbenzoate
CID 7840325
1-phenylethyl 2-amino-3,5-dibromobenzoate
CID 63541389
[(E)-1-pyridin-4-ylethylideneamino] 2-bromobenzoate
CID 17365757
1-phenylethyl 2,3-difluorobenzoate
CID 62865632
8-bromo-1-methoxyisoquinoline
CID 68697338
1-pyridin-4-ylethyl adamantane-1-carboxylate
CID 23355087
[(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxybenzoate
CID 7890575
[phenyl(pyridin-4-yl)methyl] 1H-indazole-7-carboxylate
CID 86863186
1-phenylethyl 2,3-difluoropyridine-4-carboxylate
CID 105391823

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-pyridin-4-ylethyl] 8-bromonaphthalene-1-carboxylate?
The IUPAC name of [(1S)-1-pyridin-4-ylethyl] 8-bromonaphthalene-1-carboxylate (CID 11739763) is [(1S)-1-pyridin-4-ylethyl] 8-bromonaphthalene-1-carboxylate.
What is the SMILES notation for [(1S)-1-pyridin-4-ylethyl] 8-bromonaphthalene-1-carboxylate?
The canonical SMILES for [(1S)-1-pyridin-4-ylethyl] 8-bromonaphthalene-1-carboxylate is C[C@H](OC(=O)c1cccc2cccc(Br)c12)c1ccncc1.
What is the InChIKey of [(1S)-1-pyridin-4-ylethyl] 8-bromonaphthalene-1-carboxylate?
The InChIKey is NXSKBIHKIHKYIT-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H14BrNO2/c1-12(13-8-10-20-11-9-13)22-18(21)15-6-2-4-14-5-3-7-16(19)17(14)15/h2-12H,1H3/t12-/m0/s1.
What are the key properties of [(1S)-1-pyridin-4-ylethyl] 8-bromonaphthalene-1-carboxylate?
[(1S)-1-pyridin-4-ylethyl] 8-bromonaphthalene-1-carboxylate has a molecular weight of 356.22 g/mol, XLogP of 4.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-pyridin-4-ylethyl] 8-bromonaphthalene-1-carboxylate is sourced from PubChem (CID 11739763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).