1-[(2-fluoro-5-methylphenoxy)methyl]-3,4-dihydro-1H-isochromene

C17H17FO2 — CID 64854914

IUPAC1-[(2-fluoro-5-methylphenoxy)methyl]-3,4-dihydro-1H-isochromene
SMILESCc1ccc(F)c(OCC2OCCc3ccccc32)c1
InChIInChI=1S/C17H17FO2/c1-12-6-7-15(18)16(10-12)20-11-17-14-5-3-2-4-13(14)8-9-19-17/h2-7,10,17H,8-9,11H2,1H3
InChIKeyMXXHGUWHLSYKDE-UHFFFAOYSA-N
MW272.32 g/mol
LogP3.83
Rot. Bonds3

About 1-[(2-fluoro-5-methylphenoxy)methyl]-3,4-dihydro-1H-isochromene

1-[(2-fluoro-5-methylphenoxy)methyl]-3,4-dihydro-1H-isochromene (PubChem CID 64854914) has the molecular formula C17H17FO2 and a molecular weight of 272.32 g/mol. Its IUPAC name is 1-[(2-fluoro-5-methylphenoxy)methyl]-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name1-[(2-fluoro-5-methylphenoxy)methyl]-3,4-dihydro-1H-isochromene
PubChem CID64854914
Molecular FormulaC17H17FO2
Molecular Weight272.32 g/mol
Exact Mass272.12
IUPAC Name1-[(2-fluoro-5-methylphenoxy)methyl]-3,4-dihydro-1H-isochromene
SMILESCc1ccc(F)c(OCC2OCCc3ccccc32)c1
InChIInChI=1S/C17H17FO2/c1-12-6-7-15(18)16(10-12)20-11-17-14-5-3-2-4-13(14)8-9-19-17/h2-7,10,17H,8-9,11H2,1H3
InChIKeyMXXHGUWHLSYKDE-UHFFFAOYSA-N
XLogP3.83
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-5-methylphenoxy)methyl]-3,4-dihydro-1H-isochromene?
The IUPAC name of 1-[(2-fluoro-5-methylphenoxy)methyl]-3,4-dihydro-1H-isochromene (CID 64854914) is 1-[(2-fluoro-5-methylphenoxy)methyl]-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 1-[(2-fluoro-5-methylphenoxy)methyl]-3,4-dihydro-1H-isochromene?
The canonical SMILES for 1-[(2-fluoro-5-methylphenoxy)methyl]-3,4-dihydro-1H-isochromene is Cc1ccc(F)c(OCC2OCCc3ccccc32)c1.
What is the InChIKey of 1-[(2-fluoro-5-methylphenoxy)methyl]-3,4-dihydro-1H-isochromene?
The InChIKey is MXXHGUWHLSYKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FO2/c1-12-6-7-15(18)16(10-12)20-11-17-14-5-3-2-4-13(14)8-9-19-17/h2-7,10,17H,8-9,11H2,1H3.
What are the key properties of 1-[(2-fluoro-5-methylphenoxy)methyl]-3,4-dihydro-1H-isochromene?
1-[(2-fluoro-5-methylphenoxy)methyl]-3,4-dihydro-1H-isochromene has a molecular weight of 272.32 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-5-methylphenoxy)methyl]-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 64854914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).