4-bromo-1-tert-butyl-2-phenylmethoxybenzene

C17H19BrO — CID 90310776

IUPAC4-bromo-1-tert-butyl-2-phenylmethoxybenzene
SMILESCC(C)(C)c1ccc(Br)cc1OCc1ccccc1
InChIInChI=1S/C17H19BrO/c1-17(2,3)15-10-9-14(18)11-16(15)19-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
InChIKeyHNPNVNLDQPJKHL-UHFFFAOYSA-N
MW319.24 g/mol
LogP5.33
Rot. Bonds3

About 4-bromo-1-tert-butyl-2-phenylmethoxybenzene

4-bromo-1-tert-butyl-2-phenylmethoxybenzene (PubChem CID 90310776) has the molecular formula C17H19BrO and a molecular weight of 319.24 g/mol. Its IUPAC name is 4-bromo-1-tert-butyl-2-phenylmethoxybenzene.

Molecular Properties

Compound Name4-bromo-1-tert-butyl-2-phenylmethoxybenzene
PubChem CID90310776
Molecular FormulaC17H19BrO
Molecular Weight319.24 g/mol
Exact Mass318.06
IUPAC Name4-bromo-1-tert-butyl-2-phenylmethoxybenzene
SMILESCC(C)(C)c1ccc(Br)cc1OCc1ccccc1
InChIInChI=1S/C17H19BrO/c1-17(2,3)15-10-9-14(18)11-16(15)19-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
InChIKeyHNPNVNLDQPJKHL-UHFFFAOYSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.24
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-1-methylsulfonyl-2-phenylmethoxybenzene
CID 75487824
1-tert-butyl-2-phenylmethoxybenzene;formaldehyde
CID 174659745
2-bromo-4-tert-butyl-1-phenylmethoxybenzene
CID 15152030
4-[(4-bromo-2-tert-butylphenoxy)methyl]benzoic acid
CID 20988596
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
1-[5-tert-butyl-2,4-bis(phenylmethoxy)phenyl]ethanone
CID 24773453
N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-2-phenylmethoxybenzohydrazide
CID 17051880
5-bromo-3-phenylmethoxybenzene-1,2-diol
CID 86049780
4-[[5-bromo-2-(trifluoromethyl)phenoxy]methyl]aniline
CID 107286696
(1R)-1-(5-bromo-2-phenylmethoxyphenyl)ethanol
CID 78932268
(1S)-1-(5-bromo-2-phenylmethoxyphenyl)ethanamine
CID 78937030
2-tert-butyl-4-methylsulfanyl-1-phenylmethoxybenzene
CID 126677080

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-tert-butyl-2-phenylmethoxybenzene?
The IUPAC name of 4-bromo-1-tert-butyl-2-phenylmethoxybenzene (CID 90310776) is 4-bromo-1-tert-butyl-2-phenylmethoxybenzene.
What is the SMILES notation for 4-bromo-1-tert-butyl-2-phenylmethoxybenzene?
The canonical SMILES for 4-bromo-1-tert-butyl-2-phenylmethoxybenzene is CC(C)(C)c1ccc(Br)cc1OCc1ccccc1.
What is the InChIKey of 4-bromo-1-tert-butyl-2-phenylmethoxybenzene?
The InChIKey is HNPNVNLDQPJKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO/c1-17(2,3)15-10-9-14(18)11-16(15)19-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3.
What are the key properties of 4-bromo-1-tert-butyl-2-phenylmethoxybenzene?
4-bromo-1-tert-butyl-2-phenylmethoxybenzene has a molecular weight of 319.24 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-tert-butyl-2-phenylmethoxybenzene is sourced from PubChem (CID 90310776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).