1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene

C27H31FO3 — CID 15582667

IUPAC1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene
SMILESCC(C)COc1ccc(C(C)(C)COCc2ccc(F)c(Oc3ccccc3)c2)cc1
InChIInChI=1S/C27H31FO3/c1-20(2)17-30-23-13-11-22(12-14-23)27(3,4)19-29-18-21-10-15-25(28)26(16-21)31-24-8-6-5-7-9-24/h5-16,20H,17-19H2,1-4H3
InChIKeyJWLQWHDEURSBAT-UHFFFAOYSA-N
MW422.54 g/mol
LogP7.15
Rot. Bonds10

About 1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene

1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene (PubChem CID 15582667) has the molecular formula C27H31FO3 and a molecular weight of 422.54 g/mol. Its IUPAC name is 1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene.

Molecular Properties

Compound Name1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene
PubChem CID15582667
Molecular FormulaC27H31FO3
Molecular Weight422.54 g/mol
Exact Mass422.23
IUPAC Name1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene
SMILESCC(C)COc1ccc(C(C)(C)COCc2ccc(F)c(Oc3ccccc3)c2)cc1
InChIInChI=1S/C27H31FO3/c1-20(2)17-30-23-13-11-22(12-14-23)27(3,4)19-29-18-21-10-15-25(28)26(16-21)31-24-8-6-5-7-9-24/h5-16,20H,17-19H2,1-4H3
InChIKeyJWLQWHDEURSBAT-UHFFFAOYSA-N
XLogP7.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.54
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(4-ethoxyphenyl)-2-methylpropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 15582662
1-fluoro-4-[[2-(4-iodophenyl)-2-methylpropoxy]methyl]-2-phenoxybenzene
CID 15582674
1-fluoro-4-[[2-methyl-2-[4-(trifluoromethoxy)phenyl]propoxy]methyl]-2-phenoxybenzene
CID 14155770
1-fluoro-4-[[2-methyl-2-(4-methylsulfanylphenyl)propoxy]methyl]-2-phenoxybenzene
CID 15582659
4-[[2-[4-(difluoromethoxy)phenyl]-2,3-dimethylbutoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 23313970
1,3-dichloro-5-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-2-propan-2-yloxybenzene
CID 139636475
2-bromo-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol
CID 139695064
2-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]-4-(trifluoromethyl)thiophene
CID 70453848
4-[[2-(4-chlorophenyl)-2-methylpropoxy]methyl]-1-fluoro-2-(2-fluorophenoxy)benzene
CID 15582677
4-[[2-[[4-(difluoromethoxy)phenoxy]methyl]-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 139691715
4-[[2-(4-ethoxyphenyl)-3,3,3-trifluoro-2-methoxypropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 14516985
4-[[2-(4-tert-butylphenyl)-2-chloro-3,3,3-trifluoropropoxy]methyl]-1-fluoro-2-phenoxybenzene
CID 14516999

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene?
The IUPAC name of 1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene (CID 15582667) is 1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene.
What is the SMILES notation for 1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene?
The canonical SMILES for 1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene is CC(C)COc1ccc(C(C)(C)COCc2ccc(F)c(Oc3ccccc3)c2)cc1.
What is the InChIKey of 1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene?
The InChIKey is JWLQWHDEURSBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FO3/c1-20(2)17-30-23-13-11-22(12-14-23)27(3,4)19-29-18-21-10-15-25(28)26(16-21)31-24-8-6-5-7-9-24/h5-16,20H,17-19H2,1-4H3.
What are the key properties of 1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene?
1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene has a molecular weight of 422.54 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[[2-methyl-2-[4-(2-methylpropoxy)phenyl]propoxy]methyl]-2-phenoxybenzene is sourced from PubChem (CID 15582667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).