3-(4-bromophenyl)-3-(1,3-dihydroisoindol-2-yl)cyclobutan-1-ol

C18H18BrNO — CID 91382973

IUPAC3-(4-bromophenyl)-3-(1,3-dihydroisoindol-2-yl)cyclobutan-1-ol
SMILESOC1CC(c2ccc(Br)cc2)(N2Cc3ccccc3C2)C1
InChIInChI=1S/C18H18BrNO/c19-16-7-5-15(6-8-16)18(9-17(21)10-18)20-11-13-3-1-2-4-14(13)12-20/h1-8,17,21H,9-12H2
InChIKeyVQGUVEPIWCXLDG-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.81
Rot. Bonds2

About 3-(4-bromophenyl)-3-(1,3-dihydroisoindol-2-yl)cyclobutan-1-ol

3-(4-bromophenyl)-3-(1,3-dihydroisoindol-2-yl)cyclobutan-1-ol (PubChem CID 91382973) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(1,3-dihydroisoindol-2-yl)cyclobutan-1-ol.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-(1,3-dihydroisoindol-2-yl)cyclobutan-1-ol
PubChem CID91382973
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name3-(4-bromophenyl)-3-(1,3-dihydroisoindol-2-yl)cyclobutan-1-ol
SMILESOC1CC(c2ccc(Br)cc2)(N2Cc3ccccc3C2)C1
InChIInChI=1S/C18H18BrNO/c19-16-7-5-15(6-8-16)18(9-17(21)10-18)20-11-13-3-1-2-4-14(13)12-20/h1-8,17,21H,9-12H2
InChIKeyVQGUVEPIWCXLDG-UHFFFAOYSA-N
XLogP3.81
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-(1,3-dihydroisoindol-2-yl)cyclobutan-1-ol?
The IUPAC name of 3-(4-bromophenyl)-3-(1,3-dihydroisoindol-2-yl)cyclobutan-1-ol (CID 91382973) is 3-(4-bromophenyl)-3-(1,3-dihydroisoindol-2-yl)cyclobutan-1-ol.
What is the SMILES notation for 3-(4-bromophenyl)-3-(1,3-dihydroisoindol-2-yl)cyclobutan-1-ol?
The canonical SMILES for 3-(4-bromophenyl)-3-(1,3-dihydroisoindol-2-yl)cyclobutan-1-ol is OC1CC(c2ccc(Br)cc2)(N2Cc3ccccc3C2)C1.
What is the InChIKey of 3-(4-bromophenyl)-3-(1,3-dihydroisoindol-2-yl)cyclobutan-1-ol?
The InChIKey is VQGUVEPIWCXLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c19-16-7-5-15(6-8-16)18(9-17(21)10-18)20-11-13-3-1-2-4-14(13)12-20/h1-8,17,21H,9-12H2.
What are the key properties of 3-(4-bromophenyl)-3-(1,3-dihydroisoindol-2-yl)cyclobutan-1-ol?
3-(4-bromophenyl)-3-(1,3-dihydroisoindol-2-yl)cyclobutan-1-ol has a molecular weight of 344.25 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-(1,3-dihydroisoindol-2-yl)cyclobutan-1-ol is sourced from PubChem (CID 91382973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).