8-fluoro-7-methoxy-3-[2-(4-nonylcyclohexyl)ethyl]isochromen-1-one

C27H39FO3 — CID 134190742

IUPAC8-fluoro-7-methoxy-3-[2-(4-nonylcyclohexyl)ethyl]isochromen-1-one
SMILESCCCCCCCCCC1CCC(CCc2cc3ccc(OC)c(F)c3c(=O)o2)CC1
InChIInChI=1S/C27H39FO3/c1-3-4-5-6-7-8-9-10-20-11-13-21(14-12-20)15-17-23-19-22-16-18-24(30-2)26(28)25(22)27(29)31-23/h16,18-21H,3-15,17H2,1-2H3
InChIKeyBKOJNEJYLOZLET-UHFFFAOYSA-N
MW430.60 g/mol
LogP7.82
Rot. Bonds12

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

8-fluoro-7-methoxy-3-[2-(4-nonylcyclohexyl)ethyl]isochromen-1-one (PubChem CID 134190742) has the molecular formula C27H39FO3 and a molecular weight of 430.60 g/mol. Its IUPAC name is 8-fluoro-7-methoxy-3-[2-(4-nonylcyclohexyl)ethyl]isochromen-1-one.

Molecular Properties

Compound Name8-fluoro-7-methoxy-3-[2-(4-nonylcyclohexyl)ethyl]isochromen-1-one
PubChem CID134190742
Molecular FormulaC27H39FO3
Molecular Weight430.60 g/mol
Exact Mass430.29
IUPAC Name8-fluoro-7-methoxy-3-[2-(4-nonylcyclohexyl)ethyl]isochromen-1-one
SMILESCCCCCCCCCC1CCC(CCc2cc3ccc(OC)c(F)c3c(=O)o2)CC1
InChIInChI=1S/C27H39FO3/c1-3-4-5-6-7-8-9-10-20-11-13-21(14-12-20)15-17-23-19-22-16-18-24(30-2)26(28)25(22)27(29)31-23/h16,18-21H,3-15,17H2,1-2H3
InChIKeyBKOJNEJYLOZLET-UHFFFAOYSA-N
XLogP7.82
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.60
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-ethoxy-8-fluoro-3-[4-[4-(7-methoxyheptyl)cyclohexyl]butyl]isochromen-1-one
CID 134190975
8-fluoro-3-hexyl-7-[2-(4-propylcyclohexyl)ethyl]isochromen-1-one
CID 134190841
3-decyl-7-[2-(4-ethylcyclohexyl)ethyl]-8-fluoroisochromen-1-one
CID 134190858
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-hexoxy-3-propylisochromen-1-one
CID 134190412
8-fluoro-7-nonoxy-3-octylisochromen-1-one
CID 134190449
8-fluoro-7-heptoxy-3-heptylisochromen-1-one
CID 134190423
8-fluoro-3-heptyl-7-pentoxyisochromen-1-one
CID 134190400
8-fluoro-3-nonyl-7-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]isochromen-1-one
CID 134190855

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-methoxy-3-[2-(4-nonylcyclohexyl)ethyl]isochromen-1-one?
The IUPAC name of 8-fluoro-7-methoxy-3-[2-(4-nonylcyclohexyl)ethyl]isochromen-1-one (CID 134190742) is 8-fluoro-7-methoxy-3-[2-(4-nonylcyclohexyl)ethyl]isochromen-1-one.
What is the SMILES notation for 8-fluoro-7-methoxy-3-[2-(4-nonylcyclohexyl)ethyl]isochromen-1-one?
The canonical SMILES for 8-fluoro-7-methoxy-3-[2-(4-nonylcyclohexyl)ethyl]isochromen-1-one is CCCCCCCCCC1CCC(CCc2cc3ccc(OC)c(F)c3c(=O)o2)CC1.
What is the InChIKey of 8-fluoro-7-methoxy-3-[2-(4-nonylcyclohexyl)ethyl]isochromen-1-one?
The InChIKey is BKOJNEJYLOZLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39FO3/c1-3-4-5-6-7-8-9-10-20-11-13-21(14-12-20)15-17-23-19-22-16-18-24(30-2)26(28)25(22)27(29)31-23/h16,18-21H,3-15,17H2,1-2H3.
What are the key properties of 8-fluoro-7-methoxy-3-[2-(4-nonylcyclohexyl)ethyl]isochromen-1-one?
8-fluoro-7-methoxy-3-[2-(4-nonylcyclohexyl)ethyl]isochromen-1-one has a molecular weight of 430.60 g/mol, XLogP of 7.82, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-7-methoxy-3-[2-(4-nonylcyclohexyl)ethyl]isochromen-1-one is sourced from PubChem (CID 134190742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).