1-[bromo(fluoro)methoxy]-4-[1-[2-[4-[bromo(fluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene

C22H24Br2Cl2F2O3 — CID 57217908

IUPAC1-[bromo(fluoro)methoxy]-4-[1-[2-[4-[bromo(fluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene
SMILESCC(C)(COCC(C)(C)c1ccc(OC(F)Br)c(Cl)c1)c1ccc(OC(F)Br)c(Cl)c1
InChIInChI=1S/C22H24Br2Cl2F2O3/c1-21(2,13-5-7-17(15(25)9-13)30-19(23)27)11-29-12-22(3,4)14-6-8-18(16(26)10-14)31-20(24)28/h5-10,19-20H,11-12H2,1-4H3
InChIKeyXLRWJPLAZXRIJV-UHFFFAOYSA-N
MW605.14 g/mol
LogP8.32
Rot. Bonds10

About 1-[bromo(fluoro)methoxy]-4-[1-[2-[4-[bromo(fluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene

1-[bromo(fluoro)methoxy]-4-[1-[2-[4-[bromo(fluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene (PubChem CID 57217908) has the molecular formula C22H24Br2Cl2F2O3 and a molecular weight of 605.14 g/mol. Its IUPAC name is 1-[bromo(fluoro)methoxy]-4-[1-[2-[4-[bromo(fluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene.

Molecular Properties

Compound Name1-[bromo(fluoro)methoxy]-4-[1-[2-[4-[bromo(fluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene
PubChem CID57217908
Molecular FormulaC22H24Br2Cl2F2O3
Molecular Weight605.14 g/mol
Exact Mass601.94
IUPAC Name1-[bromo(fluoro)methoxy]-4-[1-[2-[4-[bromo(fluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene
SMILESCC(C)(COCC(C)(C)c1ccc(OC(F)Br)c(Cl)c1)c1ccc(OC(F)Br)c(Cl)c1
InChIInChI=1S/C22H24Br2Cl2F2O3/c1-21(2,13-5-7-17(15(25)9-13)30-19(23)27)11-29-12-22(3,4)14-6-8-18(16(26)10-14)31-20(24)28/h5-10,19-20H,11-12H2,1-4H3
InChIKeyXLRWJPLAZXRIJV-UHFFFAOYSA-N
XLogP8.32
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.14
LogP ≤ 58.32
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(fluoro)methoxy]-4-[1-[2-[4-[bromo(fluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene?
The IUPAC name of 1-[bromo(fluoro)methoxy]-4-[1-[2-[4-[bromo(fluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene (CID 57217908) is 1-[bromo(fluoro)methoxy]-4-[1-[2-[4-[bromo(fluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene.
What is the SMILES notation for 1-[bromo(fluoro)methoxy]-4-[1-[2-[4-[bromo(fluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene?
The canonical SMILES for 1-[bromo(fluoro)methoxy]-4-[1-[2-[4-[bromo(fluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene is CC(C)(COCC(C)(C)c1ccc(OC(F)Br)c(Cl)c1)c1ccc(OC(F)Br)c(Cl)c1.
What is the InChIKey of 1-[bromo(fluoro)methoxy]-4-[1-[2-[4-[bromo(fluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene?
The InChIKey is XLRWJPLAZXRIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Br2Cl2F2O3/c1-21(2,13-5-7-17(15(25)9-13)30-19(23)27)11-29-12-22(3,4)14-6-8-18(16(26)10-14)31-20(24)28/h5-10,19-20H,11-12H2,1-4H3.
What are the key properties of 1-[bromo(fluoro)methoxy]-4-[1-[2-[4-[bromo(fluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene?
1-[bromo(fluoro)methoxy]-4-[1-[2-[4-[bromo(fluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene has a molecular weight of 605.14 g/mol, XLogP of 8.32, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo(fluoro)methoxy]-4-[1-[2-[4-[bromo(fluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene is sourced from PubChem (CID 57217908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).