1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-phenylbenzene

C18H21BrO2 — CID 59265977

IUPAC1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-phenylbenzene
SMILESCOCOc1c(Br)cc(C(C)(C)C)cc1-c1ccccc1
InChIInChI=1S/C18H21BrO2/c1-18(2,3)14-10-15(13-8-6-5-7-9-13)17(16(19)11-14)21-12-20-4/h5-11H,12H2,1-4H3
InChIKeyXKTBYNUSTKVHQP-UHFFFAOYSA-N
MW349.27 g/mol
LogP5.40
Rot. Bonds4

About 1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-phenylbenzene

1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-phenylbenzene (PubChem CID 59265977) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-phenylbenzene.

Molecular Properties

Compound Name1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-phenylbenzene
PubChem CID59265977
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-phenylbenzene
SMILESCOCOc1c(Br)cc(C(C)(C)C)cc1-c1ccccc1
InChIInChI=1S/C18H21BrO2/c1-18(2,3)14-10-15(13-8-6-5-7-9-13)17(16(19)11-14)21-12-20-4/h5-11H,12H2,1-4H3
InChIKeyXKTBYNUSTKVHQP-UHFFFAOYSA-N
XLogP5.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.27
LogP ≤ 55.40
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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Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-phenylbenzene?
The IUPAC name of 1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-phenylbenzene (CID 59265977) is 1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-phenylbenzene.
What is the SMILES notation for 1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-phenylbenzene?
The canonical SMILES for 1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-phenylbenzene is COCOc1c(Br)cc(C(C)(C)C)cc1-c1ccccc1.
What is the InChIKey of 1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-phenylbenzene?
The InChIKey is XKTBYNUSTKVHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-18(2,3)14-10-15(13-8-6-5-7-9-13)17(16(19)11-14)21-12-20-4/h5-11H,12H2,1-4H3.
What are the key properties of 1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-phenylbenzene?
1-bromo-5-tert-butyl-2-(methoxymethoxy)-3-phenylbenzene has a molecular weight of 349.27 g/mol, XLogP of 5.40, 4 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-phenylbenzene is sourced from PubChem (CID 59265977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).