1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol

C38H48Br4O4 — CID 159222718

IUPAC1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol
SMILESCC(C)c1cc(O)ccc1Br.CC(C)c1ccc(Br)c(O)c1.COc1cc(C(C)C)ccc1Br.COc1ccc(Br)c(C(C)C)c1
InChIInChI=1S/2C10H13BrO.2C9H11BrO/c1-7(2)9-6-8(12-3)4-5-10(9)11;1-7(2)8-4-5-9(11)10(6-8)12-3;1-6(2)8-5-7(11)3-4-9(8)10;1-6(2)7-3-4-8(10)9(11)5-7/h2*4-7H,1-3H3;2*3-6,11H,1-2H3
InChIKeyKRWZQLLEHNAGJS-UHFFFAOYSA-N
MW888.41 g/mol
LogP13.72
Rot. Bonds6

About 1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol

1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol (PubChem CID 159222718) has the molecular formula C38H48Br4O4 and a molecular weight of 888.41 g/mol. Its IUPAC name is 1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol.

Molecular Properties

Compound Name1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol
PubChem CID159222718
Molecular FormulaC38H48Br4O4
Molecular Weight888.41 g/mol
Exact Mass884.03
IUPAC Name1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol
SMILESCC(C)c1cc(O)ccc1Br.CC(C)c1ccc(Br)c(O)c1.COc1cc(C(C)C)ccc1Br.COc1ccc(Br)c(C(C)C)c1
InChIInChI=1S/2C10H13BrO.2C9H11BrO/c1-7(2)9-6-8(12-3)4-5-10(9)11;1-7(2)8-4-5-9(11)10(6-8)12-3;1-6(2)8-5-7(11)3-4-9(8)10;1-6(2)7-3-4-8(10)9(11)5-7/h2*4-7H,1-3H3;2*3-6,11H,1-2H3
InChIKeyKRWZQLLEHNAGJS-UHFFFAOYSA-N
XLogP13.72
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.41
LogP ≤ 513.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol?
The IUPAC name of 1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol (CID 159222718) is 1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol.
What is the SMILES notation for 1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol?
The canonical SMILES for 1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol is CC(C)c1cc(O)ccc1Br.CC(C)c1ccc(Br)c(O)c1.COc1cc(C(C)C)ccc1Br.COc1ccc(Br)c(C(C)C)c1.
What is the InChIKey of 1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol?
The InChIKey is KRWZQLLEHNAGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C10H13BrO.2C9H11BrO/c1-7(2)9-6-8(12-3)4-5-10(9)11;1-7(2)8-4-5-9(11)10(6-8)12-3;1-6(2)8-5-7(11)3-4-9(8)10;1-6(2)7-3-4-8(10)9(11)5-7/h2*4-7H,1-3H3;2*3-6,11H,1-2H3.
What are the key properties of 1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol?
1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol has a molecular weight of 888.41 g/mol, XLogP of 13.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methoxy-4-propan-2-ylbenzene;1-bromo-4-methoxy-2-propan-2-ylbenzene;2-bromo-5-propan-2-ylphenol;4-bromo-3-propan-2-ylphenol is sourced from PubChem (CID 159222718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).