2-(3-bromophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)hexadecan-1-one

C30H38BrFOS — CID 142779027

IUPAC2-(3-bromophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCC(C(=O)c1cc2ccc(F)cc2s1)c1cccc(Br)c1
InChIInChI=1S/C30H38BrFOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-27(23-15-14-16-25(31)20-23)30(33)29-21-24-18-19-26(32)22-28(24)34-29/h14-16,18-22,27H,2-13,17H2,1H3
InChIKeyNMSFVEHUROJKSW-UHFFFAOYSA-N
MW545.60 g/mol
LogP10.86
Rot. Bonds16

About 2-(3-bromophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)hexadecan-1-one

2-(3-bromophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)hexadecan-1-one (PubChem CID 142779027) has the molecular formula C30H38BrFOS and a molecular weight of 545.60 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)hexadecan-1-one.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)hexadecan-1-one
PubChem CID142779027
Molecular FormulaC30H38BrFOS
Molecular Weight545.60 g/mol
Exact Mass544.18
IUPAC Name2-(3-bromophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)hexadecan-1-one
SMILESCCCCCCCCCCCCCCC(C(=O)c1cc2ccc(F)cc2s1)c1cccc(Br)c1
InChIInChI=1S/C30H38BrFOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-27(23-15-14-16-25(31)20-23)30(33)29-21-24-18-19-26(32)22-28(24)34-29/h14-16,18-22,27H,2-13,17H2,1H3
InChIKeyNMSFVEHUROJKSW-UHFFFAOYSA-N
XLogP10.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)hexadecan-1-one?
The IUPAC name of 2-(3-bromophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)hexadecan-1-one (CID 142779027) is 2-(3-bromophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)hexadecan-1-one.
What is the SMILES notation for 2-(3-bromophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)hexadecan-1-one?
The canonical SMILES for 2-(3-bromophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)hexadecan-1-one is CCCCCCCCCCCCCCC(C(=O)c1cc2ccc(F)cc2s1)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)hexadecan-1-one?
The InChIKey is NMSFVEHUROJKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38BrFOS/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-27(23-15-14-16-25(31)20-23)30(33)29-21-24-18-19-26(32)22-28(24)34-29/h14-16,18-22,27H,2-13,17H2,1H3.
What are the key properties of 2-(3-bromophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)hexadecan-1-one?
2-(3-bromophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)hexadecan-1-one has a molecular weight of 545.60 g/mol, XLogP of 10.86, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-(6-fluoro-1-benzothiophen-2-yl)hexadecan-1-one is sourced from PubChem (CID 142779027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).