(1S)-2-[4-[(E)-2-(4-bromophenyl)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-phenylethanol

C21H22BrNO — CID 6549292

IUPAC(1S)-2-[4-[(E)-2-(4-bromophenyl)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-phenylethanol
SMILESO[C@H](CN1CC=C(/C=C/c2ccc(Br)cc2)CC1)c1ccccc1
InChIInChI=1S/C21H22BrNO/c22-20-10-8-17(9-11-20)6-7-18-12-14-23(15-13-18)16-21(24)19-4-2-1-3-5-19/h1-12,21,24H,13-16H2/b7-6+/t21-/m1/s1
InChIKeyVABIWRWPHBKECP-IRUYWQDXSA-N
MW384.32 g/mol
LogP4.83
Rot. Bonds5

About (1S)-2-[4-[(E)-2-(4-bromophenyl)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-phenylethanol

(1S)-2-[4-[(E)-2-(4-bromophenyl)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-phenylethanol (PubChem CID 6549292) has the molecular formula C21H22BrNO and a molecular weight of 384.32 g/mol. Its IUPAC name is (1S)-2-[4-[(E)-2-(4-bromophenyl)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-phenylethanol.

Molecular Properties

Compound Name(1S)-2-[4-[(E)-2-(4-bromophenyl)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-phenylethanol
PubChem CID6549292
Molecular FormulaC21H22BrNO
Molecular Weight384.32 g/mol
Exact Mass383.09
IUPAC Name(1S)-2-[4-[(E)-2-(4-bromophenyl)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-phenylethanol
SMILESO[C@H](CN1CC=C(/C=C/c2ccc(Br)cc2)CC1)c1ccccc1
InChIInChI=1S/C21H22BrNO/c22-20-10-8-17(9-11-20)6-7-18-12-14-23(15-13-18)16-21(24)19-4-2-1-3-5-19/h1-12,21,24H,13-16H2/b7-6+/t21-/m1/s1
InChIKeyVABIWRWPHBKECP-IRUYWQDXSA-N
XLogP4.83
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-[(E)-2-(4-bromophenyl)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-phenylethanol?
The IUPAC name of (1S)-2-[4-[(E)-2-(4-bromophenyl)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-phenylethanol (CID 6549292) is (1S)-2-[4-[(E)-2-(4-bromophenyl)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-phenylethanol.
What is the SMILES notation for (1S)-2-[4-[(E)-2-(4-bromophenyl)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-phenylethanol?
The canonical SMILES for (1S)-2-[4-[(E)-2-(4-bromophenyl)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-phenylethanol is O[C@H](CN1CC=C(/C=C/c2ccc(Br)cc2)CC1)c1ccccc1.
What is the InChIKey of (1S)-2-[4-[(E)-2-(4-bromophenyl)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-phenylethanol?
The InChIKey is VABIWRWPHBKECP-IRUYWQDXSA-N. The full InChI is InChI=1S/C21H22BrNO/c22-20-10-8-17(9-11-20)6-7-18-12-14-23(15-13-18)16-21(24)19-4-2-1-3-5-19/h1-12,21,24H,13-16H2/b7-6+/t21-/m1/s1.
What are the key properties of (1S)-2-[4-[(E)-2-(4-bromophenyl)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-phenylethanol?
(1S)-2-[4-[(E)-2-(4-bromophenyl)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-phenylethanol has a molecular weight of 384.32 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-[(E)-2-(4-bromophenyl)ethenyl]-3,6-dihydro-2H-pyridin-1-yl]-1-phenylethanol is sourced from PubChem (CID 6549292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).