3-decyl-7-[2-(4-ethylcyclohexyl)ethyl]-8-fluoroisochromen-1-one

C29H43FO2 — CID 134190858

IUPAC3-decyl-7-[2-(4-ethylcyclohexyl)ethyl]-8-fluoroisochromen-1-one
SMILESCCCCCCCCCCc1cc2ccc(CCC3CCC(CC)CC3)c(F)c2c(=O)o1
InChIInChI=1S/C29H43FO2/c1-3-5-6-7-8-9-10-11-12-26-21-25-20-19-24(28(30)27(25)29(31)32-26)18-17-23-15-13-22(4-2)14-16-23/h19-23H,3-18H2,1-2H3
InChIKeyQWQAGXADTAPTFU-UHFFFAOYSA-N
MW442.66 g/mol
LogP8.76
Rot. Bonds13

About 3-decyl-7-[2-(4-ethylcyclohexyl)ethyl]-8-fluoroisochromen-1-one

3-decyl-7-[2-(4-ethylcyclohexyl)ethyl]-8-fluoroisochromen-1-one (PubChem CID 134190858) has the molecular formula C29H43FO2 and a molecular weight of 442.66 g/mol. Its IUPAC name is 3-decyl-7-[2-(4-ethylcyclohexyl)ethyl]-8-fluoroisochromen-1-one.

Molecular Properties

Compound Name3-decyl-7-[2-(4-ethylcyclohexyl)ethyl]-8-fluoroisochromen-1-one
PubChem CID134190858
Molecular FormulaC29H43FO2
Molecular Weight442.66 g/mol
Exact Mass442.32
IUPAC Name3-decyl-7-[2-(4-ethylcyclohexyl)ethyl]-8-fluoroisochromen-1-one
SMILESCCCCCCCCCCc1cc2ccc(CCC3CCC(CC)CC3)c(F)c2c(=O)o1
InChIInChI=1S/C29H43FO2/c1-3-5-6-7-8-9-10-11-12-26-21-25-20-19-24(28(30)27(25)29(31)32-26)18-17-23-15-13-22(4-2)14-16-23/h19-23H,3-18H2,1-2H3
InChIKeyQWQAGXADTAPTFU-UHFFFAOYSA-N
XLogP8.76
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.66
LogP ≤ 58.76
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

8-fluoro-3-hexyl-7-[2-(4-propylcyclohexyl)ethyl]isochromen-1-one
CID 134190841
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
7-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-3-ethyl-8-fluoroisochromen-1-one
CID 134190875
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-ethoxy-8-fluoro-3-nonylisochromen-1-one
CID 134190363
7-ethoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190360
1-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-2,3-difluoro-4-pentylbenzene
CID 135193369
8-fluoro-3-octyl-7-pentoxyisochromen-1-one
CID 134190404
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382

Frequently Asked Questions

What is the IUPAC name of 3-decyl-7-[2-(4-ethylcyclohexyl)ethyl]-8-fluoroisochromen-1-one?
The IUPAC name of 3-decyl-7-[2-(4-ethylcyclohexyl)ethyl]-8-fluoroisochromen-1-one (CID 134190858) is 3-decyl-7-[2-(4-ethylcyclohexyl)ethyl]-8-fluoroisochromen-1-one.
What is the SMILES notation for 3-decyl-7-[2-(4-ethylcyclohexyl)ethyl]-8-fluoroisochromen-1-one?
The canonical SMILES for 3-decyl-7-[2-(4-ethylcyclohexyl)ethyl]-8-fluoroisochromen-1-one is CCCCCCCCCCc1cc2ccc(CCC3CCC(CC)CC3)c(F)c2c(=O)o1.
What is the InChIKey of 3-decyl-7-[2-(4-ethylcyclohexyl)ethyl]-8-fluoroisochromen-1-one?
The InChIKey is QWQAGXADTAPTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43FO2/c1-3-5-6-7-8-9-10-11-12-26-21-25-20-19-24(28(30)27(25)29(31)32-26)18-17-23-15-13-22(4-2)14-16-23/h19-23H,3-18H2,1-2H3.
What are the key properties of 3-decyl-7-[2-(4-ethylcyclohexyl)ethyl]-8-fluoroisochromen-1-one?
3-decyl-7-[2-(4-ethylcyclohexyl)ethyl]-8-fluoroisochromen-1-one has a molecular weight of 442.66 g/mol, XLogP of 8.76, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-7-[2-(4-ethylcyclohexyl)ethyl]-8-fluoroisochromen-1-one is sourced from PubChem (CID 134190858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).