5-fluoro-3'-phenylmethoxyspiro[1,3-dihydroisochromene-4,1'-cyclohexane]

C21H23FO2 — CID 156775416

IUPAC5-fluoro-3'-phenylmethoxyspiro[1,3-dihydroisochromene-4,1'-cyclohexane]
SMILESFc1cccc2c1C1(CCCC(OCc3ccccc3)C1)COC2
InChIInChI=1S/C21H23FO2/c22-19-10-4-8-17-14-23-15-21(20(17)19)11-5-9-18(12-21)24-13-16-6-2-1-3-7-16/h1-4,6-8,10,18H,5,9,11-15H2
InChIKeyBXSYKIRRKPOMMF-UHFFFAOYSA-N
MW326.41 g/mol
LogP4.75
Rot. Bonds3

About 5-fluoro-3'-phenylmethoxyspiro[1,3-dihydroisochromene-4,1'-cyclohexane]

5-fluoro-3'-phenylmethoxyspiro[1,3-dihydroisochromene-4,1'-cyclohexane] (PubChem CID 156775416) has the molecular formula C21H23FO2 and a molecular weight of 326.41 g/mol. Its IUPAC name is 5-fluoro-3'-phenylmethoxyspiro[1,3-dihydroisochromene-4,1'-cyclohexane].

Molecular Properties

Compound Name5-fluoro-3'-phenylmethoxyspiro[1,3-dihydroisochromene-4,1'-cyclohexane]
PubChem CID156775416
Molecular FormulaC21H23FO2
Molecular Weight326.41 g/mol
Exact Mass326.17
IUPAC Name5-fluoro-3'-phenylmethoxyspiro[1,3-dihydroisochromene-4,1'-cyclohexane]
SMILESFc1cccc2c1C1(CCCC(OCc3ccccc3)C1)COC2
InChIInChI=1S/C21H23FO2/c22-19-10-4-8-17-14-23-15-21(20(17)19)11-5-9-18(12-21)24-13-16-6-2-1-3-7-16/h1-4,6-8,10,18H,5,9,11-15H2
InChIKeyBXSYKIRRKPOMMF-UHFFFAOYSA-N
XLogP4.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3'-phenylmethoxyspiro[1,3-dihydroisochromene-4,1'-cyclohexane]?
The IUPAC name of 5-fluoro-3'-phenylmethoxyspiro[1,3-dihydroisochromene-4,1'-cyclohexane] (CID 156775416) is 5-fluoro-3'-phenylmethoxyspiro[1,3-dihydroisochromene-4,1'-cyclohexane].
What is the SMILES notation for 5-fluoro-3'-phenylmethoxyspiro[1,3-dihydroisochromene-4,1'-cyclohexane]?
The canonical SMILES for 5-fluoro-3'-phenylmethoxyspiro[1,3-dihydroisochromene-4,1'-cyclohexane] is Fc1cccc2c1C1(CCCC(OCc3ccccc3)C1)COC2.
What is the InChIKey of 5-fluoro-3'-phenylmethoxyspiro[1,3-dihydroisochromene-4,1'-cyclohexane]?
The InChIKey is BXSYKIRRKPOMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FO2/c22-19-10-4-8-17-14-23-15-21(20(17)19)11-5-9-18(12-21)24-13-16-6-2-1-3-7-16/h1-4,6-8,10,18H,5,9,11-15H2.
What are the key properties of 5-fluoro-3'-phenylmethoxyspiro[1,3-dihydroisochromene-4,1'-cyclohexane]?
5-fluoro-3'-phenylmethoxyspiro[1,3-dihydroisochromene-4,1'-cyclohexane] has a molecular weight of 326.41 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3'-phenylmethoxyspiro[1,3-dihydroisochromene-4,1'-cyclohexane] is sourced from PubChem (CID 156775416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).