1-bromo-2-[4-methyl-4-(4-methylphenyl)pentyl]-4-phenoxybenzene

C25H27BrO — CID 21269736

IUPAC1-bromo-2-[4-methyl-4-(4-methylphenyl)pentyl]-4-phenoxybenzene
SMILESCc1ccc(C(C)(C)CCCc2cc(Oc3ccccc3)ccc2Br)cc1
InChIInChI=1S/C25H27BrO/c1-19-11-13-21(14-12-19)25(2,3)17-7-8-20-18-23(15-16-24(20)26)27-22-9-5-4-6-10-22/h4-6,9-16,18H,7-8,17H2,1-3H3
InChIKeyZELDYADAFSRUSA-UHFFFAOYSA-N
MW423.39 g/mol
LogP7.85
Rot. Bonds7

About 1-bromo-2-[4-methyl-4-(4-methylphenyl)pentyl]-4-phenoxybenzene

1-bromo-2-[4-methyl-4-(4-methylphenyl)pentyl]-4-phenoxybenzene (PubChem CID 21269736) has the molecular formula C25H27BrO and a molecular weight of 423.39 g/mol. Its IUPAC name is 1-bromo-2-[4-methyl-4-(4-methylphenyl)pentyl]-4-phenoxybenzene.

Molecular Properties

Compound Name1-bromo-2-[4-methyl-4-(4-methylphenyl)pentyl]-4-phenoxybenzene
PubChem CID21269736
Molecular FormulaC25H27BrO
Molecular Weight423.39 g/mol
Exact Mass422.12
IUPAC Name1-bromo-2-[4-methyl-4-(4-methylphenyl)pentyl]-4-phenoxybenzene
SMILESCc1ccc(C(C)(C)CCCc2cc(Oc3ccccc3)ccc2Br)cc1
InChIInChI=1S/C25H27BrO/c1-19-11-13-21(14-12-19)25(2,3)17-7-8-20-18-23(15-16-24(20)26)27-22-9-5-4-6-10-22/h4-6,9-16,18H,7-8,17H2,1-3H3
InChIKeyZELDYADAFSRUSA-UHFFFAOYSA-N
XLogP7.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.39
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[4-(4-chlorophenyl)-4-methylpentyl]-1-fluoro-4-phenoxybenzene
CID 21269674
1-bromo-2-pentadecyl-4-phenoxybenzene
CID 59297150
1-bromo-2-chloro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269797
1-[chloro(difluoro)methoxy]-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 14155768
1-(2,2-dichloroethenoxy)-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269733
1-butan-2-yloxy-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269835
1,2-dibromo-4-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]benzene
CID 21269868
1-bromo-4-phenoxy-2-(phenoxymethyl)benzene
CID 139707476
1-[4-methyl-4-(4-nitrophenyl)pentyl]-3-phenoxybenzene
CID 21269669
1,2-difluoro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269950
1-(2-methylbutan-2-yl)-4-phenoxybenzene
CID 67473143
1-chloro-4-[5-[3-(4-methoxyphenoxy)phenyl]-2-methylpentan-2-yl]benzene
CID 21269875

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[4-methyl-4-(4-methylphenyl)pentyl]-4-phenoxybenzene?
The IUPAC name of 1-bromo-2-[4-methyl-4-(4-methylphenyl)pentyl]-4-phenoxybenzene (CID 21269736) is 1-bromo-2-[4-methyl-4-(4-methylphenyl)pentyl]-4-phenoxybenzene.
What is the SMILES notation for 1-bromo-2-[4-methyl-4-(4-methylphenyl)pentyl]-4-phenoxybenzene?
The canonical SMILES for 1-bromo-2-[4-methyl-4-(4-methylphenyl)pentyl]-4-phenoxybenzene is Cc1ccc(C(C)(C)CCCc2cc(Oc3ccccc3)ccc2Br)cc1.
What is the InChIKey of 1-bromo-2-[4-methyl-4-(4-methylphenyl)pentyl]-4-phenoxybenzene?
The InChIKey is ZELDYADAFSRUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrO/c1-19-11-13-21(14-12-19)25(2,3)17-7-8-20-18-23(15-16-24(20)26)27-22-9-5-4-6-10-22/h4-6,9-16,18H,7-8,17H2,1-3H3.
What are the key properties of 1-bromo-2-[4-methyl-4-(4-methylphenyl)pentyl]-4-phenoxybenzene?
1-bromo-2-[4-methyl-4-(4-methylphenyl)pentyl]-4-phenoxybenzene has a molecular weight of 423.39 g/mol, XLogP of 7.85, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[4-methyl-4-(4-methylphenyl)pentyl]-4-phenoxybenzene is sourced from PubChem (CID 21269736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).