2-(2-cyclohexylethyl)-1-fluoro-4-phenylbenzene;1-(3-phosphanyl-1-benzothiophen-2-yl)ethanone

C30H32FOPS — CID 143670164

IUPAC2-(2-cyclohexylethyl)-1-fluoro-4-phenylbenzene;1-(3-phosphanyl-1-benzothiophen-2-yl)ethanone
SMILESCC(=O)c1sc2ccccc2c1P.Fc1ccc(-c2ccccc2)cc1CCC1CCCCC1
InChIInChI=1S/C20H23F.C10H9OPS/c21-20-14-13-18(17-9-5-2-6-10-17)15-19(20)12-11-16-7-3-1-4-8-16;1-6(11)10-9(12)7-4-2-3-5-8(7)13-10/h2,5-6,9-10,13-16H,1,3-4,7-8,11-12H2;2-5H,12H2,1H3
InChIKeyWYQZSYWDGMDWCU-UHFFFAOYSA-N
MW490.62 g/mol
LogP8.61
Rot. Bonds5

About 2-(2-cyclohexylethyl)-1-fluoro-4-phenylbenzene;1-(3-phosphanyl-1-benzothiophen-2-yl)ethanone

2-(2-cyclohexylethyl)-1-fluoro-4-phenylbenzene;1-(3-phosphanyl-1-benzothiophen-2-yl)ethanone (PubChem CID 143670164) has the molecular formula C30H32FOPS and a molecular weight of 490.62 g/mol. Its IUPAC name is 2-(2-cyclohexylethyl)-1-fluoro-4-phenylbenzene;1-(3-phosphanyl-1-benzothiophen-2-yl)ethanone.

Molecular Properties

Compound Name2-(2-cyclohexylethyl)-1-fluoro-4-phenylbenzene;1-(3-phosphanyl-1-benzothiophen-2-yl)ethanone
PubChem CID143670164
Molecular FormulaC30H32FOPS
Molecular Weight490.62 g/mol
Exact Mass490.19
IUPAC Name2-(2-cyclohexylethyl)-1-fluoro-4-phenylbenzene;1-(3-phosphanyl-1-benzothiophen-2-yl)ethanone
SMILESCC(=O)c1sc2ccccc2c1P.Fc1ccc(-c2ccccc2)cc1CCC1CCCCC1
InChIInChI=1S/C20H23F.C10H9OPS/c21-20-14-13-18(17-9-5-2-6-10-17)15-19(20)12-11-16-7-3-1-4-8-16;1-6(11)10-9(12)7-4-2-3-5-8(7)13-10/h2,5-6,9-10,13-16H,1,3-4,7-8,11-12H2;2-5H,12H2,1H3
InChIKeyWYQZSYWDGMDWCU-UHFFFAOYSA-N
XLogP8.61
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.62
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexylethyl)-1-fluoro-4-phenylbenzene;1-(3-phosphanyl-1-benzothiophen-2-yl)ethanone?
The IUPAC name of 2-(2-cyclohexylethyl)-1-fluoro-4-phenylbenzene;1-(3-phosphanyl-1-benzothiophen-2-yl)ethanone (CID 143670164) is 2-(2-cyclohexylethyl)-1-fluoro-4-phenylbenzene;1-(3-phosphanyl-1-benzothiophen-2-yl)ethanone.
What is the SMILES notation for 2-(2-cyclohexylethyl)-1-fluoro-4-phenylbenzene;1-(3-phosphanyl-1-benzothiophen-2-yl)ethanone?
The canonical SMILES for 2-(2-cyclohexylethyl)-1-fluoro-4-phenylbenzene;1-(3-phosphanyl-1-benzothiophen-2-yl)ethanone is CC(=O)c1sc2ccccc2c1P.Fc1ccc(-c2ccccc2)cc1CCC1CCCCC1.
What is the InChIKey of 2-(2-cyclohexylethyl)-1-fluoro-4-phenylbenzene;1-(3-phosphanyl-1-benzothiophen-2-yl)ethanone?
The InChIKey is WYQZSYWDGMDWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F.C10H9OPS/c21-20-14-13-18(17-9-5-2-6-10-17)15-19(20)12-11-16-7-3-1-4-8-16;1-6(11)10-9(12)7-4-2-3-5-8(7)13-10/h2,5-6,9-10,13-16H,1,3-4,7-8,11-12H2;2-5H,12H2,1H3.
What are the key properties of 2-(2-cyclohexylethyl)-1-fluoro-4-phenylbenzene;1-(3-phosphanyl-1-benzothiophen-2-yl)ethanone?
2-(2-cyclohexylethyl)-1-fluoro-4-phenylbenzene;1-(3-phosphanyl-1-benzothiophen-2-yl)ethanone has a molecular weight of 490.62 g/mol, XLogP of 8.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexylethyl)-1-fluoro-4-phenylbenzene;1-(3-phosphanyl-1-benzothiophen-2-yl)ethanone is sourced from PubChem (CID 143670164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).