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

C23H23BrO2 — CID 3067209

IUPAC1-bromo-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
SMILESCC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C23H23BrO2/c1-23(2,19-11-13-20(24)14-12-19)17-25-16-18-7-6-10-22(15-18)26-21-8-4-3-5-9-21/h3-15H,16-17H2,1-2H3
InChIKeyVWOLHSQLGKUCRC-UHFFFAOYSA-N
MW411.34 g/mol
LogP6.74
Rot. Bonds7

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

1-bromo-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene (PubChem CID 3067209) has the molecular formula C23H23BrO2 and a molecular weight of 411.34 g/mol. Its IUPAC name is 1-bromo-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
PubChem CID3067209
Molecular FormulaC23H23BrO2
Molecular Weight411.34 g/mol
Exact Mass410.09
IUPAC Name1-bromo-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
SMILESCC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(Br)cc1
InChIInChI=1S/C23H23BrO2/c1-23(2,19-11-13-20(24)14-12-19)17-25-16-18-7-6-10-22(15-18)26-21-8-4-3-5-9-21/h3-15H,16-17H2,1-2H3
InChIKeyVWOLHSQLGKUCRC-UHFFFAOYSA-N
XLogP6.74
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.34
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The IUPAC name of 1-bromo-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene (CID 3067209) is 1-bromo-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene.
What is the SMILES notation for 1-bromo-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The canonical SMILES for 1-bromo-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene is CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The InChIKey is VWOLHSQLGKUCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrO2/c1-23(2,19-11-13-20(24)14-12-19)17-25-16-18-7-6-10-22(15-18)26-21-8-4-3-5-9-21/h3-15H,16-17H2,1-2H3.
What are the key properties of 1-bromo-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
1-bromo-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene has a molecular weight of 411.34 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene is sourced from PubChem (CID 3067209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).