[(3R)-1-(4-bromophenyl)-5-pyridin-3-ylpent-1-en-3-yl] benzoate

C23H20BrNO2 — CID 57245761

IUPAC[(3R)-1-(4-bromophenyl)-5-pyridin-3-ylpent-1-en-3-yl] benzoate
SMILESO=C(O[C@@H](C=Cc1ccc(Br)cc1)CCc1cccnc1)c1ccccc1
InChIInChI=1S/C23H20BrNO2/c24-21-12-8-18(9-13-21)10-14-22(15-11-19-5-4-16-25-17-19)27-23(26)20-6-2-1-3-7-20/h1-10,12-14,16-17,22H,11,15H2/t22-/m0/s1
InChIKeyZAQAYNJXWBXEBL-QFIPXVFZSA-N
MW422.32 g/mol
LogP5.72
Rot. Bonds7

About [(3R)-1-(4-bromophenyl)-5-pyridin-3-ylpent-1-en-3-yl] benzoate

[(3R)-1-(4-bromophenyl)-5-pyridin-3-ylpent-1-en-3-yl] benzoate (PubChem CID 57245761) has the molecular formula C23H20BrNO2 and a molecular weight of 422.32 g/mol. Its IUPAC name is [(3R)-1-(4-bromophenyl)-5-pyridin-3-ylpent-1-en-3-yl] benzoate.

Molecular Properties

Compound Name[(3R)-1-(4-bromophenyl)-5-pyridin-3-ylpent-1-en-3-yl] benzoate
PubChem CID57245761
Molecular FormulaC23H20BrNO2
Molecular Weight422.32 g/mol
Exact Mass421.07
IUPAC Name[(3R)-1-(4-bromophenyl)-5-pyridin-3-ylpent-1-en-3-yl] benzoate
SMILESO=C(O[C@@H](C=Cc1ccc(Br)cc1)CCc1cccnc1)c1ccccc1
InChIInChI=1S/C23H20BrNO2/c24-21-12-8-18(9-13-21)10-14-22(15-11-19-5-4-16-25-17-19)27-23(26)20-6-2-1-3-7-20/h1-10,12-14,16-17,22H,11,15H2/t22-/m0/s1
InChIKeyZAQAYNJXWBXEBL-QFIPXVFZSA-N
XLogP5.72
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.32
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(4-bromophenyl)-3-oxo-3-(pyridin-3-ylmethylamino)prop-1-en-2-yl]benzamide
CID 4279184
[(E,3R)-5-oxo-1-phenyldec-1-en-3-yl] benzoate
CID 165413328
2-methyl-4-pyridin-3-ylbutanoic acid
CID 79004008
[(Z)-4-phenylbut-3-en-2-yl] benzoate
CID 10444919
1-phenyl-7-pyridin-3-ylheptan-4-one
CID 12701571
4-pyridin-3-ylbutan-2-ylcarbamic acid
CID 146273639
methyl 4-(2-pyridin-3-ylethyl)benzoate
CID 19419104
4-(6-bromonaphthalen-2-yl)oxy-1-pyridin-3-ylpentan-3-ol
CID 18367612
N-(4-phenylbutan-2-yl)-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 42796391
[(E)-7-(benzenesulfonyl)-1-phenylhept-5-en-3-yl] benzoate
CID 163359659
(E)-3-(4-bromophenyl)-N-[(2R)-4-phenylbutan-2-yl]prop-2-enamide
CID 1001333
[(E)-4-[4-[(1-hydroxyimidazol-2-yl)methyl]phenyl]-1-pentoxybut-3-en-2-yl] pyridine-3-carboxylate
CID 70459161

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-bromophenyl)-5-pyridin-3-ylpent-1-en-3-yl] benzoate?
The IUPAC name of [(3R)-1-(4-bromophenyl)-5-pyridin-3-ylpent-1-en-3-yl] benzoate (CID 57245761) is [(3R)-1-(4-bromophenyl)-5-pyridin-3-ylpent-1-en-3-yl] benzoate.
What is the SMILES notation for [(3R)-1-(4-bromophenyl)-5-pyridin-3-ylpent-1-en-3-yl] benzoate?
The canonical SMILES for [(3R)-1-(4-bromophenyl)-5-pyridin-3-ylpent-1-en-3-yl] benzoate is O=C(O[C@@H](C=Cc1ccc(Br)cc1)CCc1cccnc1)c1ccccc1.
What is the InChIKey of [(3R)-1-(4-bromophenyl)-5-pyridin-3-ylpent-1-en-3-yl] benzoate?
The InChIKey is ZAQAYNJXWBXEBL-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H20BrNO2/c24-21-12-8-18(9-13-21)10-14-22(15-11-19-5-4-16-25-17-19)27-23(26)20-6-2-1-3-7-20/h1-10,12-14,16-17,22H,11,15H2/t22-/m0/s1.
What are the key properties of [(3R)-1-(4-bromophenyl)-5-pyridin-3-ylpent-1-en-3-yl] benzoate?
[(3R)-1-(4-bromophenyl)-5-pyridin-3-ylpent-1-en-3-yl] benzoate has a molecular weight of 422.32 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-bromophenyl)-5-pyridin-3-ylpent-1-en-3-yl] benzoate is sourced from PubChem (CID 57245761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).