4-bromo-2-[4-(2-chlorophenyl)-6-pyrrolidin-1-yl-2-pyridinyl]phenol

C21H18BrClN2O — CID 137306828

IUPAC4-bromo-2-[4-(2-chlorophenyl)-6-pyrrolidin-1-yl-2-pyridinyl]phenol
SMILESOc1ccc(Br)cc1-c1cc(-c2ccccc2Cl)cc(N2CCCC2)n1
InChIInChI=1S/C21H18BrClN2O/c22-15-7-8-20(26)17(13-15)19-11-14(16-5-1-2-6-18(16)23)12-21(24-19)25-9-3-4-10-25/h1-2,5-8,11-13,26H,3-4,9-10H2
InChIKeyQLMFIALHFWQDCK-UHFFFAOYSA-N
MW429.75 g/mol
LogP6.14
Rot. Bonds3

About 4-bromo-2-[4-(2-chlorophenyl)-6-pyrrolidin-1-yl-2-pyridinyl]phenol

4-bromo-2-[4-(2-chlorophenyl)-6-pyrrolidin-1-yl-2-pyridinyl]phenol (PubChem CID 137306828) has the molecular formula C21H18BrClN2O and a molecular weight of 429.75 g/mol. Its IUPAC name is 4-bromo-2-[4-(2-chlorophenyl)-6-pyrrolidin-1-yl-2-pyridinyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[4-(2-chlorophenyl)-6-pyrrolidin-1-yl-2-pyridinyl]phenol
PubChem CID137306828
Molecular FormulaC21H18BrClN2O
Molecular Weight429.75 g/mol
Exact Mass428.03
IUPAC Name4-bromo-2-[4-(2-chlorophenyl)-6-pyrrolidin-1-yl-2-pyridinyl]phenol
SMILESOc1ccc(Br)cc1-c1cc(-c2ccccc2Cl)cc(N2CCCC2)n1
InChIInChI=1S/C21H18BrClN2O/c22-15-7-8-20(26)17(13-15)19-11-14(16-5-1-2-6-18(16)23)12-21(24-19)25-9-3-4-10-25/h1-2,5-8,11-13,26H,3-4,9-10H2
InChIKeyQLMFIALHFWQDCK-UHFFFAOYSA-N
XLogP6.14
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.75
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-(2-chlorophenyl)-6-pyrrolidin-1-yl-2-pyridinyl]phenol?
The IUPAC name of 4-bromo-2-[4-(2-chlorophenyl)-6-pyrrolidin-1-yl-2-pyridinyl]phenol (CID 137306828) is 4-bromo-2-[4-(2-chlorophenyl)-6-pyrrolidin-1-yl-2-pyridinyl]phenol.
What is the SMILES notation for 4-bromo-2-[4-(2-chlorophenyl)-6-pyrrolidin-1-yl-2-pyridinyl]phenol?
The canonical SMILES for 4-bromo-2-[4-(2-chlorophenyl)-6-pyrrolidin-1-yl-2-pyridinyl]phenol is Oc1ccc(Br)cc1-c1cc(-c2ccccc2Cl)cc(N2CCCC2)n1.
What is the InChIKey of 4-bromo-2-[4-(2-chlorophenyl)-6-pyrrolidin-1-yl-2-pyridinyl]phenol?
The InChIKey is QLMFIALHFWQDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrClN2O/c22-15-7-8-20(26)17(13-15)19-11-14(16-5-1-2-6-18(16)23)12-21(24-19)25-9-3-4-10-25/h1-2,5-8,11-13,26H,3-4,9-10H2.
What are the key properties of 4-bromo-2-[4-(2-chlorophenyl)-6-pyrrolidin-1-yl-2-pyridinyl]phenol?
4-bromo-2-[4-(2-chlorophenyl)-6-pyrrolidin-1-yl-2-pyridinyl]phenol has a molecular weight of 429.75 g/mol, XLogP of 6.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(2-chlorophenyl)-6-pyrrolidin-1-yl-2-pyridinyl]phenol is sourced from PubChem (CID 137306828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).