1-bromo-4-[(2R)-1-(4-chlorophenyl)-3-ethoxyhex-5-en-2-yl]benzene

C20H22BrClO — CID 145171014

IUPAC1-bromo-4-[(2R)-1-(4-chlorophenyl)-3-ethoxyhex-5-en-2-yl]benzene
SMILESC=CCC(OCC)[C@H](Cc1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrClO/c1-3-5-20(23-4-2)19(16-8-10-17(21)11-9-16)14-15-6-12-18(22)13-7-15/h3,6-13,19-20H,1,4-5,14H2,2H3/t19-,20?/m1/s1
InChIKeyJMSCMMPGIVKWBJ-FIWHBWSRSA-N
MW393.75 g/mol
LogP6.41
Rot. Bonds8

About 1-bromo-4-[(2R)-1-(4-chlorophenyl)-3-ethoxyhex-5-en-2-yl]benzene

1-bromo-4-[(2R)-1-(4-chlorophenyl)-3-ethoxyhex-5-en-2-yl]benzene (PubChem CID 145171014) has the molecular formula C20H22BrClO and a molecular weight of 393.75 g/mol. Its IUPAC name is 1-bromo-4-[(2R)-1-(4-chlorophenyl)-3-ethoxyhex-5-en-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[(2R)-1-(4-chlorophenyl)-3-ethoxyhex-5-en-2-yl]benzene
PubChem CID145171014
Molecular FormulaC20H22BrClO
Molecular Weight393.75 g/mol
Exact Mass392.05
IUPAC Name1-bromo-4-[(2R)-1-(4-chlorophenyl)-3-ethoxyhex-5-en-2-yl]benzene
SMILESC=CCC(OCC)[C@H](Cc1ccc(Cl)cc1)c1ccc(Br)cc1
InChIInChI=1S/C20H22BrClO/c1-3-5-20(23-4-2)19(16-8-10-17(21)11-9-16)14-15-6-12-18(22)13-7-15/h3,6-13,19-20H,1,4-5,14H2,2H3/t19-,20?/m1/s1
InChIKeyJMSCMMPGIVKWBJ-FIWHBWSRSA-N
XLogP6.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.75
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(2R)-1-(4-chlorophenyl)-3-ethoxyhex-5-en-2-yl]benzene?
The IUPAC name of 1-bromo-4-[(2R)-1-(4-chlorophenyl)-3-ethoxyhex-5-en-2-yl]benzene (CID 145171014) is 1-bromo-4-[(2R)-1-(4-chlorophenyl)-3-ethoxyhex-5-en-2-yl]benzene.
What is the SMILES notation for 1-bromo-4-[(2R)-1-(4-chlorophenyl)-3-ethoxyhex-5-en-2-yl]benzene?
The canonical SMILES for 1-bromo-4-[(2R)-1-(4-chlorophenyl)-3-ethoxyhex-5-en-2-yl]benzene is C=CCC(OCC)[C@H](Cc1ccc(Cl)cc1)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[(2R)-1-(4-chlorophenyl)-3-ethoxyhex-5-en-2-yl]benzene?
The InChIKey is JMSCMMPGIVKWBJ-FIWHBWSRSA-N. The full InChI is InChI=1S/C20H22BrClO/c1-3-5-20(23-4-2)19(16-8-10-17(21)11-9-16)14-15-6-12-18(22)13-7-15/h3,6-13,19-20H,1,4-5,14H2,2H3/t19-,20?/m1/s1.
What are the key properties of 1-bromo-4-[(2R)-1-(4-chlorophenyl)-3-ethoxyhex-5-en-2-yl]benzene?
1-bromo-4-[(2R)-1-(4-chlorophenyl)-3-ethoxyhex-5-en-2-yl]benzene has a molecular weight of 393.75 g/mol, XLogP of 6.41, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(2R)-1-(4-chlorophenyl)-3-ethoxyhex-5-en-2-yl]benzene is sourced from PubChem (CID 145171014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).