ethyl 4-[3-bromo-5-fluoro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate

C22H28BrFN2O3 — CID 12018738

IUPACethyl 4-[3-bromo-5-fluoro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)CC(C)(C)Cc1cc(F)c(OCCCNc2ccccn2)c(Br)c1
InChIInChI=1S/C22H28BrFN2O3/c1-4-28-20(27)15-22(2,3)14-16-12-17(23)21(18(24)13-16)29-11-7-10-26-19-8-5-6-9-25-19/h5-6,8-9,12-13H,4,7,10-11,14-15H2,1-3H3,(H,25,26)
InChIKeyFOZRMTKZMWONBT-UHFFFAOYSA-N
MW467.38 g/mol
LogP5.39
Rot. Bonds11

About ethyl 4-[3-bromo-5-fluoro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate

ethyl 4-[3-bromo-5-fluoro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate (PubChem CID 12018738) has the molecular formula C22H28BrFN2O3 and a molecular weight of 467.38 g/mol. Its IUPAC name is ethyl 4-[3-bromo-5-fluoro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 4-[3-bromo-5-fluoro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate
PubChem CID12018738
Molecular FormulaC22H28BrFN2O3
Molecular Weight467.38 g/mol
Exact Mass466.13
IUPAC Nameethyl 4-[3-bromo-5-fluoro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)CC(C)(C)Cc1cc(F)c(OCCCNc2ccccn2)c(Br)c1
InChIInChI=1S/C22H28BrFN2O3/c1-4-28-20(27)15-22(2,3)14-16-12-17(23)21(18(24)13-16)29-11-7-10-26-19-8-5-6-9-25-19/h5-6,8-9,12-13H,4,7,10-11,14-15H2,1-3H3,(H,25,26)
InChIKeyFOZRMTKZMWONBT-UHFFFAOYSA-N
XLogP5.39
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.38
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-bromo-5-fluoro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 4-[3-bromo-5-fluoro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate (CID 12018738) is ethyl 4-[3-bromo-5-fluoro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 4-[3-bromo-5-fluoro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 4-[3-bromo-5-fluoro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate is CCOC(=O)CC(C)(C)Cc1cc(F)c(OCCCNc2ccccn2)c(Br)c1.
What is the InChIKey of ethyl 4-[3-bromo-5-fluoro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate?
The InChIKey is FOZRMTKZMWONBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BrFN2O3/c1-4-28-20(27)15-22(2,3)14-16-12-17(23)21(18(24)13-16)29-11-7-10-26-19-8-5-6-9-25-19/h5-6,8-9,12-13H,4,7,10-11,14-15H2,1-3H3,(H,25,26).
What are the key properties of ethyl 4-[3-bromo-5-fluoro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate?
ethyl 4-[3-bromo-5-fluoro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate has a molecular weight of 467.38 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-bromo-5-fluoro-4-[3-(pyridin-2-ylamino)propoxy]phenyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 12018738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).