5-fluoro-7-pentyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene

C21H22F4O — CID 58660354

IUPAC5-fluoro-7-pentyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene
SMILESCCCCCc1cc(F)c2c(c1)COC(c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C21H22F4O/c1-2-3-4-5-14-10-16-13-26-20(12-18(16)19(22)11-14)15-6-8-17(9-7-15)21(23,24)25/h6-11,20H,2-5,12-13H2,1H3
InChIKeyOXESLGWQCIFGQU-UHFFFAOYSA-N
MW366.40 g/mol
LogP6.39
Rot. Bonds5

About 5-fluoro-7-pentyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene

5-fluoro-7-pentyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene (PubChem CID 58660354) has the molecular formula C21H22F4O and a molecular weight of 366.40 g/mol. Its IUPAC name is 5-fluoro-7-pentyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name5-fluoro-7-pentyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene
PubChem CID58660354
Molecular FormulaC21H22F4O
Molecular Weight366.40 g/mol
Exact Mass366.16
IUPAC Name5-fluoro-7-pentyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene
SMILESCCCCCc1cc(F)c2c(c1)COC(c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C21H22F4O/c1-2-3-4-5-14-10-16-13-26-20(12-18(16)19(22)11-14)15-6-8-17(9-7-15)21(23,24)25/h6-11,20H,2-5,12-13H2,1H3
InChIKeyOXESLGWQCIFGQU-UHFFFAOYSA-N
XLogP6.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.40
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-fluoro-7-pentyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene?
The IUPAC name of 5-fluoro-7-pentyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene (CID 58660354) is 5-fluoro-7-pentyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 5-fluoro-7-pentyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene?
The canonical SMILES for 5-fluoro-7-pentyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene is CCCCCc1cc(F)c2c(c1)COC(c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of 5-fluoro-7-pentyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene?
The InChIKey is OXESLGWQCIFGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4O/c1-2-3-4-5-14-10-16-13-26-20(12-18(16)19(22)11-14)15-6-8-17(9-7-15)21(23,24)25/h6-11,20H,2-5,12-13H2,1H3.
What are the key properties of 5-fluoro-7-pentyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene?
5-fluoro-7-pentyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene has a molecular weight of 366.40 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-7-pentyl-3-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 58660354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).