2-[5-bromo-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole chloride

C22H18BrCl2FN2O — CID 91680285

IUPAC2-[5-bromo-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole chloride
SMILESCC(C)c1ccc2oc(-c3cc(Br)c[n+](Cc4ccc(F)cc4Cl)c3)nc2c1.[Cl-]
InChIInChI=1S/C22H18BrClFN2O.ClH/c1-13(2)14-4-6-21-20(8-14)26-22(28-21)16-7-17(23)12-27(11-16)10-15-3-5-18(25)9-19(15)24;/h3-9,11-13H,10H2,1-2H3;1H/q+1;/p-1
InChIKeyJNWZHAIBHUKNIX-UHFFFAOYSA-M
MW496.21 g/mol
LogP3.51
Rot. Bonds4

About 2-[5-bromo-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole chloride

2-[5-bromo-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole chloride (PubChem CID 91680285) has the molecular formula C22H18BrCl2FN2O and a molecular weight of 496.21 g/mol. Its IUPAC name is 2-[5-bromo-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole chloride.

Molecular Properties

Compound Name2-[5-bromo-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole chloride
PubChem CID91680285
Molecular FormulaC22H18BrCl2FN2O
Molecular Weight496.21 g/mol
Exact Mass494.00
IUPAC Name2-[5-bromo-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole chloride
SMILESCC(C)c1ccc2oc(-c3cc(Br)c[n+](Cc4ccc(F)cc4Cl)c3)nc2c1.[Cl-]
InChIInChI=1S/C22H18BrClFN2O.ClH/c1-13(2)14-4-6-21-20(8-14)26-22(28-21)16-7-17(23)12-27(11-16)10-15-3-5-18(25)9-19(15)24;/h3-9,11-13H,10H2,1-2H3;1H/q+1;/p-1
InChIKeyJNWZHAIBHUKNIX-UHFFFAOYSA-M
XLogP3.51
TPSA29.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.21
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole chloride?
The IUPAC name of 2-[5-bromo-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole chloride (CID 91680285) is 2-[5-bromo-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole chloride.
What is the SMILES notation for 2-[5-bromo-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole chloride?
The canonical SMILES for 2-[5-bromo-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole chloride is CC(C)c1ccc2oc(-c3cc(Br)c[n+](Cc4ccc(F)cc4Cl)c3)nc2c1.[Cl-].
What is the InChIKey of 2-[5-bromo-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole chloride?
The InChIKey is JNWZHAIBHUKNIX-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H18BrClFN2O.ClH/c1-13(2)14-4-6-21-20(8-14)26-22(28-21)16-7-17(23)12-27(11-16)10-15-3-5-18(25)9-19(15)24;/h3-9,11-13H,10H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[5-bromo-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole chloride?
2-[5-bromo-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole chloride has a molecular weight of 496.21 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-[(2-chloro-4-fluorophenyl)methyl]pyridin-1-ium-3-yl]-5-propan-2-yl-1,3-benzoxazole chloride is sourced from PubChem (CID 91680285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).