1-bromo-4-tert-butylbenzene;1-bromo-4-(3-ethoxypropyl)benzene

C21H28Br2O — CID 67291909

IUPAC1-bromo-4-tert-butylbenzene;1-bromo-4-(3-ethoxypropyl)benzene
SMILESCC(C)(C)c1ccc(Br)cc1.CCOCCCc1ccc(Br)cc1
InChIInChI=1S/C11H15BrO.C10H13Br/c1-2-13-9-3-4-10-5-7-11(12)8-6-10;1-10(2,3)8-4-6-9(11)7-5-8/h5-8H,2-4,9H2,1H3;4-7H,1-3H3
InChIKeyGQJQNUIANOAVGZ-UHFFFAOYSA-N
MW456.26 g/mol
LogP7.16
Rot. Bonds5

About 1-bromo-4-tert-butylbenzene;1-bromo-4-(3-ethoxypropyl)benzene

1-bromo-4-tert-butylbenzene;1-bromo-4-(3-ethoxypropyl)benzene (PubChem CID 67291909) has the molecular formula C21H28Br2O and a molecular weight of 456.26 g/mol. Its IUPAC name is 1-bromo-4-tert-butylbenzene;1-bromo-4-(3-ethoxypropyl)benzene.

Molecular Properties

Compound Name1-bromo-4-tert-butylbenzene;1-bromo-4-(3-ethoxypropyl)benzene
PubChem CID67291909
Molecular FormulaC21H28Br2O
Molecular Weight456.26 g/mol
Exact Mass454.05
IUPAC Name1-bromo-4-tert-butylbenzene;1-bromo-4-(3-ethoxypropyl)benzene
SMILESCC(C)(C)c1ccc(Br)cc1.CCOCCCc1ccc(Br)cc1
InChIInChI=1S/C11H15BrO.C10H13Br/c1-2-13-9-3-4-10-5-7-11(12)8-6-10;1-10(2,3)8-4-6-9(11)7-5-8/h5-8H,2-4,9H2,1H3;4-7H,1-3H3
InChIKeyGQJQNUIANOAVGZ-UHFFFAOYSA-N
XLogP7.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.26
LogP ≤ 57.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-tert-butylbenzene;1-bromo-4-(3-ethoxypropyl)benzene?
The IUPAC name of 1-bromo-4-tert-butylbenzene;1-bromo-4-(3-ethoxypropyl)benzene (CID 67291909) is 1-bromo-4-tert-butylbenzene;1-bromo-4-(3-ethoxypropyl)benzene.
What is the SMILES notation for 1-bromo-4-tert-butylbenzene;1-bromo-4-(3-ethoxypropyl)benzene?
The canonical SMILES for 1-bromo-4-tert-butylbenzene;1-bromo-4-(3-ethoxypropyl)benzene is CC(C)(C)c1ccc(Br)cc1.CCOCCCc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-tert-butylbenzene;1-bromo-4-(3-ethoxypropyl)benzene?
The InChIKey is GQJQNUIANOAVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO.C10H13Br/c1-2-13-9-3-4-10-5-7-11(12)8-6-10;1-10(2,3)8-4-6-9(11)7-5-8/h5-8H,2-4,9H2,1H3;4-7H,1-3H3.
What are the key properties of 1-bromo-4-tert-butylbenzene;1-bromo-4-(3-ethoxypropyl)benzene?
1-bromo-4-tert-butylbenzene;1-bromo-4-(3-ethoxypropyl)benzene has a molecular weight of 456.26 g/mol, XLogP of 7.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-tert-butylbenzene;1-bromo-4-(3-ethoxypropyl)benzene is sourced from PubChem (CID 67291909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).