4-bromo-2-(difluoromethoxy)-1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene

C24H23BrF2O3 — CID 22235082

IUPAC4-bromo-2-(difluoromethoxy)-1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
SMILESCC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(Br)cc1OC(F)F
InChIInChI=1S/C24H23BrF2O3/c1-24(2,21-12-11-18(25)14-22(21)30-23(26)27)16-28-15-17-7-6-10-20(13-17)29-19-8-4-3-5-9-19/h3-14,23H,15-16H2,1-2H3
InChIKeyDPXKNADDXFRDDP-UHFFFAOYSA-N
MW477.35 g/mol
LogP7.34
Rot. Bonds9

About 4-bromo-2-(difluoromethoxy)-1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene

4-bromo-2-(difluoromethoxy)-1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene (PubChem CID 22235082) has the molecular formula C24H23BrF2O3 and a molecular weight of 477.35 g/mol. Its IUPAC name is 4-bromo-2-(difluoromethoxy)-1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene.

Molecular Properties

Compound Name4-bromo-2-(difluoromethoxy)-1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
PubChem CID22235082
Molecular FormulaC24H23BrF2O3
Molecular Weight477.35 g/mol
Exact Mass476.08
IUPAC Name4-bromo-2-(difluoromethoxy)-1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
SMILESCC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(Br)cc1OC(F)F
InChIInChI=1S/C24H23BrF2O3/c1-24(2,21-12-11-18(25)14-22(21)30-23(26)27)16-28-15-17-7-6-10-20(13-17)29-19-8-4-3-5-9-19/h3-14,23H,15-16H2,1-2H3
InChIKeyDPXKNADDXFRDDP-UHFFFAOYSA-N
XLogP7.34
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.35
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(difluoromethoxy)-1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The IUPAC name of 4-bromo-2-(difluoromethoxy)-1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene (CID 22235082) is 4-bromo-2-(difluoromethoxy)-1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene.
What is the SMILES notation for 4-bromo-2-(difluoromethoxy)-1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The canonical SMILES for 4-bromo-2-(difluoromethoxy)-1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene is CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(Br)cc1OC(F)F.
What is the InChIKey of 4-bromo-2-(difluoromethoxy)-1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The InChIKey is DPXKNADDXFRDDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrF2O3/c1-24(2,21-12-11-18(25)14-22(21)30-23(26)27)16-28-15-17-7-6-10-20(13-17)29-19-8-4-3-5-9-19/h3-14,23H,15-16H2,1-2H3.
What are the key properties of 4-bromo-2-(difluoromethoxy)-1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
4-bromo-2-(difluoromethoxy)-1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene has a molecular weight of 477.35 g/mol, XLogP of 7.34, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(difluoromethoxy)-1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene is sourced from PubChem (CID 22235082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).