8-fluoro-3-hexyl-7-[2-(4-propylcyclohexyl)ethyl]isochromen-1-one

C26H37FO2 — CID 134190841

IUPAC8-fluoro-3-hexyl-7-[2-(4-propylcyclohexyl)ethyl]isochromen-1-one
SMILESCCCCCCc1cc2ccc(CCC3CCC(CCC)CC3)c(F)c2c(=O)o1
InChIInChI=1S/C26H37FO2/c1-3-5-6-7-9-23-18-22-17-16-21(25(27)24(22)26(28)29-23)15-14-20-12-10-19(8-4-2)11-13-20/h16-20H,3-15H2,1-2H3
InChIKeyGOGIKUIKWXUJOD-UHFFFAOYSA-N
MW400.58 g/mol
LogP7.59
Rot. Bonds10

About 8-fluoro-3-hexyl-7-[2-(4-propylcyclohexyl)ethyl]isochromen-1-one

8-fluoro-3-hexyl-7-[2-(4-propylcyclohexyl)ethyl]isochromen-1-one (PubChem CID 134190841) has the molecular formula C26H37FO2 and a molecular weight of 400.58 g/mol. Its IUPAC name is 8-fluoro-3-hexyl-7-[2-(4-propylcyclohexyl)ethyl]isochromen-1-one.

Molecular Properties

Compound Name8-fluoro-3-hexyl-7-[2-(4-propylcyclohexyl)ethyl]isochromen-1-one
PubChem CID134190841
Molecular FormulaC26H37FO2
Molecular Weight400.58 g/mol
Exact Mass400.28
IUPAC Name8-fluoro-3-hexyl-7-[2-(4-propylcyclohexyl)ethyl]isochromen-1-one
SMILESCCCCCCc1cc2ccc(CCC3CCC(CCC)CC3)c(F)c2c(=O)o1
InChIInChI=1S/C26H37FO2/c1-3-5-6-7-9-23-18-22-17-16-21(25(27)24(22)26(28)29-23)15-14-20-12-10-19(8-4-2)11-13-20/h16-20H,3-15H2,1-2H3
InChIKeyGOGIKUIKWXUJOD-UHFFFAOYSA-N
XLogP7.59
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.58
LogP ≤ 57.59
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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Related Compounds

3-decyl-7-[2-(4-ethylcyclohexyl)ethyl]-8-fluoroisochromen-1-one
CID 134190858
8-fluoro-3-nonyl-7-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]isochromen-1-one
CID 134190855
7-[(4-ethylcyclohexyl)oxymethyl]-8-fluoro-3-pentylisochromen-1-one
CID 134191026
8-fluoro-7-methoxy-3-[2-(4-nonylcyclohexyl)ethyl]isochromen-1-one
CID 134190742
3-butyl-8-fluoro-7-[2-(4-pentylphenyl)ethyl]isochromen-1-one
CID 134190866
7-(4-but-3-enylcyclohexyl)-3-dodecyl-8-fluoroisochromen-1-one
CID 134190793
7-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-3-ethyl-8-fluoroisochromen-1-one
CID 134190875
7-ethoxy-8-fluoro-3-nonylisochromen-1-one
CID 134190363
7-ethoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190360
8-fluoro-3-octyl-7-pentoxyisochromen-1-one
CID 134190404
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
8-fluoro-7-nonoxy-3-octylisochromen-1-one
CID 134190449

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-hexyl-7-[2-(4-propylcyclohexyl)ethyl]isochromen-1-one?
The IUPAC name of 8-fluoro-3-hexyl-7-[2-(4-propylcyclohexyl)ethyl]isochromen-1-one (CID 134190841) is 8-fluoro-3-hexyl-7-[2-(4-propylcyclohexyl)ethyl]isochromen-1-one.
What is the SMILES notation for 8-fluoro-3-hexyl-7-[2-(4-propylcyclohexyl)ethyl]isochromen-1-one?
The canonical SMILES for 8-fluoro-3-hexyl-7-[2-(4-propylcyclohexyl)ethyl]isochromen-1-one is CCCCCCc1cc2ccc(CCC3CCC(CCC)CC3)c(F)c2c(=O)o1.
What is the InChIKey of 8-fluoro-3-hexyl-7-[2-(4-propylcyclohexyl)ethyl]isochromen-1-one?
The InChIKey is GOGIKUIKWXUJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37FO2/c1-3-5-6-7-9-23-18-22-17-16-21(25(27)24(22)26(28)29-23)15-14-20-12-10-19(8-4-2)11-13-20/h16-20H,3-15H2,1-2H3.
What are the key properties of 8-fluoro-3-hexyl-7-[2-(4-propylcyclohexyl)ethyl]isochromen-1-one?
8-fluoro-3-hexyl-7-[2-(4-propylcyclohexyl)ethyl]isochromen-1-one has a molecular weight of 400.58 g/mol, XLogP of 7.59, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-hexyl-7-[2-(4-propylcyclohexyl)ethyl]isochromen-1-one is sourced from PubChem (CID 134190841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).