2-[4-[[5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-3-methyl-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol

C29H25BrF4N2O4 — CID 135246625

IUPAC2-[4-[[5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-3-methyl-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol
SMILESCc1cc(CCOCC(F)(F)c2ccc(Oc3ncccc3Br)cc2)cnc1Oc1ccc(C(F)(F)CO)cc1
InChIInChI=1S/C29H25BrF4N2O4/c1-19-15-20(16-36-26(19)39-23-8-4-21(5-9-23)28(31,32)17-37)12-14-38-18-29(33,34)22-6-10-24(11-7-22)40-27-25(30)3-2-13-35-27/h2-11,13,15-16,37H,12,14,17-18H2,1H3
InChIKeyHNGZFQIUEUMRJM-UHFFFAOYSA-N
MW621.43 g/mol
LogP7.57
Rot. Bonds12

About 2-[4-[[5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-3-methyl-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol

2-[4-[[5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-3-methyl-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol (PubChem CID 135246625) has the molecular formula C29H25BrF4N2O4 and a molecular weight of 621.43 g/mol. Its IUPAC name is 2-[4-[[5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-3-methyl-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol.

Molecular Properties

Compound Name2-[4-[[5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-3-methyl-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol
PubChem CID135246625
Molecular FormulaC29H25BrF4N2O4
Molecular Weight621.43 g/mol
Exact Mass620.09
IUPAC Name2-[4-[[5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-3-methyl-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol
SMILESCc1cc(CCOCC(F)(F)c2ccc(Oc3ncccc3Br)cc2)cnc1Oc1ccc(C(F)(F)CO)cc1
InChIInChI=1S/C29H25BrF4N2O4/c1-19-15-20(16-36-26(19)39-23-8-4-21(5-9-23)28(31,32)17-37)12-14-38-18-29(33,34)22-6-10-24(11-7-22)40-27-25(30)3-2-13-35-27/h2-11,13,15-16,37H,12,14,17-18H2,1H3
InChIKeyHNGZFQIUEUMRJM-UHFFFAOYSA-N
XLogP7.57
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.43
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-[4-[[5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-3-methyl-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol?
The IUPAC name of 2-[4-[[5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-3-methyl-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol (CID 135246625) is 2-[4-[[5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-3-methyl-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol.
What is the SMILES notation for 2-[4-[[5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-3-methyl-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol?
The canonical SMILES for 2-[4-[[5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-3-methyl-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol is Cc1cc(CCOCC(F)(F)c2ccc(Oc3ncccc3Br)cc2)cnc1Oc1ccc(C(F)(F)CO)cc1.
What is the InChIKey of 2-[4-[[5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-3-methyl-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol?
The InChIKey is HNGZFQIUEUMRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrF4N2O4/c1-19-15-20(16-36-26(19)39-23-8-4-21(5-9-23)28(31,32)17-37)12-14-38-18-29(33,34)22-6-10-24(11-7-22)40-27-25(30)3-2-13-35-27/h2-11,13,15-16,37H,12,14,17-18H2,1H3.
What are the key properties of 2-[4-[[5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-3-methyl-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol?
2-[4-[[5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-3-methyl-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol has a molecular weight of 621.43 g/mol, XLogP of 7.57, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[2-[2-[4-[(3-bromo-2-pyridinyl)oxy]phenyl]-2,2-difluoroethoxy]ethyl]-3-methyl-2-pyridinyl]oxy]phenyl]-2,2-difluoroethanol is sourced from PubChem (CID 135246625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).