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

C24H23BrF2O3 — CID 10140464

IUPAC1-[bromo(difluoro)methoxy]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
SMILESCC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)Br)cc1
InChIInChI=1S/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3
InChIKeyWIFXJBMOTMKRMM-UHFFFAOYSA-N
MW477.35 g/mol
LogP7.30
Rot. Bonds9

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

1-[bromo(difluoro)methoxy]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene (PubChem CID 10140464) has the molecular formula C24H23BrF2O3 and a molecular weight of 477.35 g/mol. Its IUPAC name is 1-[bromo(difluoro)methoxy]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene.

Molecular Properties

Compound Name1-[bromo(difluoro)methoxy]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
PubChem CID10140464
Molecular FormulaC24H23BrF2O3
Molecular Weight477.35 g/mol
Exact Mass476.08
IUPAC Name1-[bromo(difluoro)methoxy]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
SMILESCC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)Br)cc1
InChIInChI=1S/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3
InChIKeyWIFXJBMOTMKRMM-UHFFFAOYSA-N
XLogP7.30
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 ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[bromo(difluoro)methoxy]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The IUPAC name of 1-[bromo(difluoro)methoxy]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene (CID 10140464) is 1-[bromo(difluoro)methoxy]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene.
What is the SMILES notation for 1-[bromo(difluoro)methoxy]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The canonical SMILES for 1-[bromo(difluoro)methoxy]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene is CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)(F)Br)cc1.
What is the InChIKey of 1-[bromo(difluoro)methoxy]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The InChIKey is WIFXJBMOTMKRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrF2O3/c1-23(2,19-11-13-21(14-12-19)30-24(25,26)27)17-28-16-18-7-6-10-22(15-18)29-20-8-4-3-5-9-20/h3-15H,16-17H2,1-2H3.
What are the key properties of 1-[bromo(difluoro)methoxy]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
1-[bromo(difluoro)methoxy]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene has a molecular weight of 477.35 g/mol, XLogP of 7.30, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo(difluoro)methoxy]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene is sourced from PubChem (CID 10140464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).