1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-(4-propan-2-ylphenyl)benzene

C21H27BrO2 — CID 175988120

IUPAC1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-(4-propan-2-ylphenyl)benzene
SMILESCOCOc1c(Br)cc(C(C)(C)C)cc1-c1ccc(C(C)C)cc1
InChIInChI=1S/C21H27BrO2/c1-14(2)15-7-9-16(10-8-15)18-11-17(21(3,4)5)12-19(22)20(18)24-13-23-6/h7-12,14H,13H2,1-6H3
InChIKeyVGHNVXFBDQDRGK-UHFFFAOYSA-N
MW391.35 g/mol
LogP6.52
Rot. Bonds5

About 1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-(4-propan-2-ylphenyl)benzene

1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-(4-propan-2-ylphenyl)benzene (PubChem CID 175988120) has the molecular formula C21H27BrO2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-(4-propan-2-ylphenyl)benzene.

Molecular Properties

Compound Name1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-(4-propan-2-ylphenyl)benzene
PubChem CID175988120
Molecular FormulaC21H27BrO2
Molecular Weight391.35 g/mol
Exact Mass390.12
IUPAC Name1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-(4-propan-2-ylphenyl)benzene
SMILESCOCOc1c(Br)cc(C(C)(C)C)cc1-c1ccc(C(C)C)cc1
InChIInChI=1S/C21H27BrO2/c1-14(2)15-7-9-16(10-8-15)18-11-17(21(3,4)5)12-19(22)20(18)24-13-23-6/h7-12,14H,13H2,1-6H3
InChIKeyVGHNVXFBDQDRGK-UHFFFAOYSA-N
XLogP6.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.35
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-bromo-3-(4-fluorophenyl)-2-methoxy-5-propan-2-ylbenzene
CID 23352453
1-bromo-5-tert-butyl-3-(3-ethylhex-5-en-3-yl)-2-(methoxymethoxy)benzene
CID 170210843
1,3-dibromo-2,5-bis(methoxymethoxy)benzene
CID 21364580
1-tert-butyl-4-(4-propan-2-ylphenyl)benzene;ethane
CID 159065709
1-[4-[3-bromo-5-fluoro-2-(methoxymethoxy)phenyl]-2-chlorophenyl]-3-methylimidazol-2-one
CID 166167297
2-bromo-1,4-dimethoxy-3-(methoxymethoxy)-5-(4-methoxyphenyl)benzene
CID 23538777
1,8-dibromo-3,6-bis(4-tert-butylphenyl)pyrene
CID 132933834
N-[[3,5-dibromo-4-(methoxymethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743616
2-bromo-4-(methoxymethoxy)-1,3-bis(2-methylbutan-2-yl)-5-phenylbenzene
CID 175897482
2,3,6,7,10,11-hexakis(3-phenylphenyl)triphenylene;2,3,6,7,10,11-hexakis-phenyltriphenylene;2,3,6,7,10-pentakis(4-tert-butylphenyl)-11-(4-propan-2-ylphenyl)triphenylene
CID 162246061
5-tert-butyl-1-(4-fluorophenyl)-2-phenylmethoxy-3-propan-2-ylbenzene
CID 14515043
1-tert-butyl-2-(4-propan-2-ylphenyl)benzene
CID 58258601

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-(4-propan-2-ylphenyl)benzene?
The IUPAC name of 1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-(4-propan-2-ylphenyl)benzene (CID 175988120) is 1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-(4-propan-2-ylphenyl)benzene.
What is the SMILES notation for 1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-(4-propan-2-ylphenyl)benzene?
The canonical SMILES for 1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-(4-propan-2-ylphenyl)benzene is COCOc1c(Br)cc(C(C)(C)C)cc1-c1ccc(C(C)C)cc1.
What is the InChIKey of 1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-(4-propan-2-ylphenyl)benzene?
The InChIKey is VGHNVXFBDQDRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrO2/c1-14(2)15-7-9-16(10-8-15)18-11-17(21(3,4)5)12-19(22)20(18)24-13-23-6/h7-12,14H,13H2,1-6H3.
What are the key properties of 1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-(4-propan-2-ylphenyl)benzene?
1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-(4-propan-2-ylphenyl)benzene has a molecular weight of 391.35 g/mol, XLogP of 6.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-(4-propan-2-ylphenyl)benzene is sourced from PubChem (CID 175988120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).