7-[(4-ethylcyclohexyl)oxymethyl]-8-fluoro-3-pentylisochromen-1-one

C23H31FO3 — CID 134191026

IUPAC7-[(4-ethylcyclohexyl)oxymethyl]-8-fluoro-3-pentylisochromen-1-one
SMILESCCCCCc1cc2ccc(COC3CCC(CC)CC3)c(F)c2c(=O)o1
InChIInChI=1S/C23H31FO3/c1-3-5-6-7-20-14-17-10-11-18(22(24)21(17)23(25)27-20)15-26-19-12-8-16(4-2)9-13-19/h10-11,14,16,19H,3-9,12-13,15H2,1-2H3
InChIKeyZBVFZNJDCXRAOG-UHFFFAOYSA-N
MW374.50 g/mol
LogP6.15
Rot. Bonds8

About 7-[(4-ethylcyclohexyl)oxymethyl]-8-fluoro-3-pentylisochromen-1-one

7-[(4-ethylcyclohexyl)oxymethyl]-8-fluoro-3-pentylisochromen-1-one (PubChem CID 134191026) has the molecular formula C23H31FO3 and a molecular weight of 374.50 g/mol. Its IUPAC name is 7-[(4-ethylcyclohexyl)oxymethyl]-8-fluoro-3-pentylisochromen-1-one.

Molecular Properties

Compound Name7-[(4-ethylcyclohexyl)oxymethyl]-8-fluoro-3-pentylisochromen-1-one
PubChem CID134191026
Molecular FormulaC23H31FO3
Molecular Weight374.50 g/mol
Exact Mass374.23
IUPAC Name7-[(4-ethylcyclohexyl)oxymethyl]-8-fluoro-3-pentylisochromen-1-one
SMILESCCCCCc1cc2ccc(COC3CCC(CC)CC3)c(F)c2c(=O)o1
InChIInChI=1S/C23H31FO3/c1-3-5-6-7-20-14-17-10-11-18(22(24)21(17)23(25)27-20)15-26-19-12-8-16(4-2)9-13-19/h10-11,14,16,19H,3-9,12-13,15H2,1-2H3
InChIKeyZBVFZNJDCXRAOG-UHFFFAOYSA-N
XLogP6.15
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.50
LogP ≤ 56.15
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

3-decyl-7-[2-(4-ethylcyclohexyl)ethyl]-8-fluoroisochromen-1-one
CID 134190858
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-ethoxy-8-fluoro-3-nonylisochromen-1-one
CID 134190363
7-ethoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190360
7-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-3-ethyl-8-fluoroisochromen-1-one
CID 134190875
3-butyl-8-fluoro-7-[2-(4-pentylphenyl)ethyl]isochromen-1-one
CID 134190866
8-fluoro-3-octyl-7-pentoxyisochromen-1-one
CID 134190404
8-fluoro-7-nonoxy-3-octylisochromen-1-one
CID 134190449
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
8-fluoro-7-heptoxy-3-heptylisochromen-1-one
CID 134190423
8-fluoro-3-heptyl-7-pentoxyisochromen-1-one
CID 134190400

Frequently Asked Questions

What is the IUPAC name of 7-[(4-ethylcyclohexyl)oxymethyl]-8-fluoro-3-pentylisochromen-1-one?
The IUPAC name of 7-[(4-ethylcyclohexyl)oxymethyl]-8-fluoro-3-pentylisochromen-1-one (CID 134191026) is 7-[(4-ethylcyclohexyl)oxymethyl]-8-fluoro-3-pentylisochromen-1-one.
What is the SMILES notation for 7-[(4-ethylcyclohexyl)oxymethyl]-8-fluoro-3-pentylisochromen-1-one?
The canonical SMILES for 7-[(4-ethylcyclohexyl)oxymethyl]-8-fluoro-3-pentylisochromen-1-one is CCCCCc1cc2ccc(COC3CCC(CC)CC3)c(F)c2c(=O)o1.
What is the InChIKey of 7-[(4-ethylcyclohexyl)oxymethyl]-8-fluoro-3-pentylisochromen-1-one?
The InChIKey is ZBVFZNJDCXRAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FO3/c1-3-5-6-7-20-14-17-10-11-18(22(24)21(17)23(25)27-20)15-26-19-12-8-16(4-2)9-13-19/h10-11,14,16,19H,3-9,12-13,15H2,1-2H3.
What are the key properties of 7-[(4-ethylcyclohexyl)oxymethyl]-8-fluoro-3-pentylisochromen-1-one?
7-[(4-ethylcyclohexyl)oxymethyl]-8-fluoro-3-pentylisochromen-1-one has a molecular weight of 374.50 g/mol, XLogP of 6.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-ethylcyclohexyl)oxymethyl]-8-fluoro-3-pentylisochromen-1-one is sourced from PubChem (CID 134191026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).