2-bromo-4-propan-2-ylnaphthalen-1-ol;2-chloro-4-propan-2-ylnaphthalen-1-ol

C26H26BrClO2 — CID 160504369

IUPAC2-bromo-4-propan-2-ylnaphthalen-1-ol;2-chloro-4-propan-2-ylnaphthalen-1-ol
SMILESCC(C)c1cc(Br)c(O)c2ccccc12.CC(C)c1cc(Cl)c(O)c2ccccc12
InChIInChI=1S/C13H13BrO.C13H13ClO/c2*1-8(2)11-7-12(14)13(15)10-6-4-3-5-9(10)11/h2*3-8,15H,1-2H3
InChIKeyQSESTIVBSKFPDH-UHFFFAOYSA-N
MW485.85 g/mol
LogP8.75
Rot. Bonds2

About 2-bromo-4-propan-2-ylnaphthalen-1-ol;2-chloro-4-propan-2-ylnaphthalen-1-ol

2-bromo-4-propan-2-ylnaphthalen-1-ol;2-chloro-4-propan-2-ylnaphthalen-1-ol (PubChem CID 160504369) has the molecular formula C26H26BrClO2 and a molecular weight of 485.85 g/mol. Its IUPAC name is 2-bromo-4-propan-2-ylnaphthalen-1-ol;2-chloro-4-propan-2-ylnaphthalen-1-ol.

Molecular Properties

Compound Name2-bromo-4-propan-2-ylnaphthalen-1-ol;2-chloro-4-propan-2-ylnaphthalen-1-ol
PubChem CID160504369
Molecular FormulaC26H26BrClO2
Molecular Weight485.85 g/mol
Exact Mass484.08
IUPAC Name2-bromo-4-propan-2-ylnaphthalen-1-ol;2-chloro-4-propan-2-ylnaphthalen-1-ol
SMILESCC(C)c1cc(Br)c(O)c2ccccc12.CC(C)c1cc(Cl)c(O)c2ccccc12
InChIInChI=1S/C13H13BrO.C13H13ClO/c2*1-8(2)11-7-12(14)13(15)10-6-4-3-5-9(10)11/h2*3-8,15H,1-2H3
InChIKeyQSESTIVBSKFPDH-UHFFFAOYSA-N
XLogP8.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.85
LogP ≤ 58.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-propan-2-ylnaphthalen-1-ol;2-chloro-4-propan-2-ylnaphthalen-1-ol?
The IUPAC name of 2-bromo-4-propan-2-ylnaphthalen-1-ol;2-chloro-4-propan-2-ylnaphthalen-1-ol (CID 160504369) is 2-bromo-4-propan-2-ylnaphthalen-1-ol;2-chloro-4-propan-2-ylnaphthalen-1-ol.
What is the SMILES notation for 2-bromo-4-propan-2-ylnaphthalen-1-ol;2-chloro-4-propan-2-ylnaphthalen-1-ol?
The canonical SMILES for 2-bromo-4-propan-2-ylnaphthalen-1-ol;2-chloro-4-propan-2-ylnaphthalen-1-ol is CC(C)c1cc(Br)c(O)c2ccccc12.CC(C)c1cc(Cl)c(O)c2ccccc12.
What is the InChIKey of 2-bromo-4-propan-2-ylnaphthalen-1-ol;2-chloro-4-propan-2-ylnaphthalen-1-ol?
The InChIKey is QSESTIVBSKFPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO.C13H13ClO/c2*1-8(2)11-7-12(14)13(15)10-6-4-3-5-9(10)11/h2*3-8,15H,1-2H3.
What are the key properties of 2-bromo-4-propan-2-ylnaphthalen-1-ol;2-chloro-4-propan-2-ylnaphthalen-1-ol?
2-bromo-4-propan-2-ylnaphthalen-1-ol;2-chloro-4-propan-2-ylnaphthalen-1-ol has a molecular weight of 485.85 g/mol, XLogP of 8.75, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-propan-2-ylnaphthalen-1-ol;2-chloro-4-propan-2-ylnaphthalen-1-ol is sourced from PubChem (CID 160504369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).