1-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methyl]-4-(4-bromophenyl)piperidin-4-ol

C22H25Br2NO4 — CID 11375950

IUPAC1-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methyl]-4-(4-bromophenyl)piperidin-4-ol
SMILESOC1(c2ccc(Br)cc2)CCN(Cc2cc(Br)ccc2OCC2OCCO2)CC1
InChIInChI=1S/C22H25Br2NO4/c23-18-3-1-17(2-4-18)22(26)7-9-25(10-8-22)14-16-13-19(24)5-6-20(16)29-15-21-27-11-12-28-21/h1-6,13,21,26H,7-12,14-15H2
InChIKeyQEHUWKVVFIPYBD-UHFFFAOYSA-N
MW527.25 g/mol
LogP4.45
Rot. Bonds6

About 1-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methyl]-4-(4-bromophenyl)piperidin-4-ol

1-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methyl]-4-(4-bromophenyl)piperidin-4-ol (PubChem CID 11375950) has the molecular formula C22H25Br2NO4 and a molecular weight of 527.25 g/mol. Its IUPAC name is 1-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methyl]-4-(4-bromophenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methyl]-4-(4-bromophenyl)piperidin-4-ol
PubChem CID11375950
Molecular FormulaC22H25Br2NO4
Molecular Weight527.25 g/mol
Exact Mass525.02
IUPAC Name1-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methyl]-4-(4-bromophenyl)piperidin-4-ol
SMILESOC1(c2ccc(Br)cc2)CCN(Cc2cc(Br)ccc2OCC2OCCO2)CC1
InChIInChI=1S/C22H25Br2NO4/c23-18-3-1-17(2-4-18)22(26)7-9-25(10-8-22)14-16-13-19(24)5-6-20(16)29-15-21-27-11-12-28-21/h1-6,13,21,26H,7-12,14-15H2
InChIKeyQEHUWKVVFIPYBD-UHFFFAOYSA-N
XLogP4.45
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.25
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methyl]-4-(4-bromophenyl)piperidin-4-ol?
The IUPAC name of 1-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methyl]-4-(4-bromophenyl)piperidin-4-ol (CID 11375950) is 1-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methyl]-4-(4-bromophenyl)piperidin-4-ol.
What is the SMILES notation for 1-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methyl]-4-(4-bromophenyl)piperidin-4-ol?
The canonical SMILES for 1-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methyl]-4-(4-bromophenyl)piperidin-4-ol is OC1(c2ccc(Br)cc2)CCN(Cc2cc(Br)ccc2OCC2OCCO2)CC1.
What is the InChIKey of 1-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methyl]-4-(4-bromophenyl)piperidin-4-ol?
The InChIKey is QEHUWKVVFIPYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Br2NO4/c23-18-3-1-17(2-4-18)22(26)7-9-25(10-8-22)14-16-13-19(24)5-6-20(16)29-15-21-27-11-12-28-21/h1-6,13,21,26H,7-12,14-15H2.
What are the key properties of 1-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methyl]-4-(4-bromophenyl)piperidin-4-ol?
1-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methyl]-4-(4-bromophenyl)piperidin-4-ol has a molecular weight of 527.25 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-bromo-2-(1,3-dioxolan-2-ylmethoxy)phenyl]methyl]-4-(4-bromophenyl)piperidin-4-ol is sourced from PubChem (CID 11375950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).