1-fluoro-4-[3-[(2-methyl-2-phenylpropoxy)methyl]phenoxy]benzene

C23H23FO2 — CID 3067135

IUPAC1-fluoro-4-[3-[(2-methyl-2-phenylpropoxy)methyl]phenoxy]benzene
SMILESCC(C)(COCc1cccc(Oc2ccc(F)cc2)c1)c1ccccc1
InChIInChI=1S/C23H23FO2/c1-23(2,19-8-4-3-5-9-19)17-25-16-18-7-6-10-22(15-18)26-21-13-11-20(24)12-14-21/h3-15H,16-17H2,1-2H3
InChIKeyHBXCASRCQOTUDU-UHFFFAOYSA-N
MW350.43 g/mol
LogP6.11
Rot. Bonds7

About 1-fluoro-4-[3-[(2-methyl-2-phenylpropoxy)methyl]phenoxy]benzene

1-fluoro-4-[3-[(2-methyl-2-phenylpropoxy)methyl]phenoxy]benzene (PubChem CID 3067135) has the molecular formula C23H23FO2 and a molecular weight of 350.43 g/mol. Its IUPAC name is 1-fluoro-4-[3-[(2-methyl-2-phenylpropoxy)methyl]phenoxy]benzene.

Molecular Properties

Compound Name1-fluoro-4-[3-[(2-methyl-2-phenylpropoxy)methyl]phenoxy]benzene
PubChem CID3067135
Molecular FormulaC23H23FO2
Molecular Weight350.43 g/mol
Exact Mass350.17
IUPAC Name1-fluoro-4-[3-[(2-methyl-2-phenylpropoxy)methyl]phenoxy]benzene
SMILESCC(C)(COCc1cccc(Oc2ccc(F)cc2)c1)c1ccccc1
InChIInChI=1S/C23H23FO2/c1-23(2,19-8-4-3-5-9-19)17-25-16-18-7-6-10-22(15-18)26-21-13-11-20(24)12-14-21/h3-15H,16-17H2,1-2H3
InChIKeyHBXCASRCQOTUDU-UHFFFAOYSA-N
XLogP6.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.43
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[3-[(2-methyl-2-phenylpropoxy)methyl]phenoxy]benzene?
The IUPAC name of 1-fluoro-4-[3-[(2-methyl-2-phenylpropoxy)methyl]phenoxy]benzene (CID 3067135) is 1-fluoro-4-[3-[(2-methyl-2-phenylpropoxy)methyl]phenoxy]benzene.
What is the SMILES notation for 1-fluoro-4-[3-[(2-methyl-2-phenylpropoxy)methyl]phenoxy]benzene?
The canonical SMILES for 1-fluoro-4-[3-[(2-methyl-2-phenylpropoxy)methyl]phenoxy]benzene is CC(C)(COCc1cccc(Oc2ccc(F)cc2)c1)c1ccccc1.
What is the InChIKey of 1-fluoro-4-[3-[(2-methyl-2-phenylpropoxy)methyl]phenoxy]benzene?
The InChIKey is HBXCASRCQOTUDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FO2/c1-23(2,19-8-4-3-5-9-19)17-25-16-18-7-6-10-22(15-18)26-21-13-11-20(24)12-14-21/h3-15H,16-17H2,1-2H3.
What are the key properties of 1-fluoro-4-[3-[(2-methyl-2-phenylpropoxy)methyl]phenoxy]benzene?
1-fluoro-4-[3-[(2-methyl-2-phenylpropoxy)methyl]phenoxy]benzene has a molecular weight of 350.43 g/mol, XLogP of 6.11, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[3-[(2-methyl-2-phenylpropoxy)methyl]phenoxy]benzene is sourced from PubChem (CID 3067135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).