2-[2-[6-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-3-pyridinyl]ethyl]-5-chlorophenol

C28H23ClF4N2O3 — CID 70075226

IUPAC2-[2-[6-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-3-pyridinyl]ethyl]-5-chlorophenol
SMILESOc1cc(Cl)ccc1CCc1ccc(C(Cc2ccncc2)c2ccc(OC(F)F)c(OC(F)F)c2)nc1
InChIInChI=1S/C28H23ClF4N2O3/c29-21-6-4-19(24(36)15-21)3-1-18-2-7-23(35-16-18)22(13-17-9-11-34-12-10-17)20-5-8-25(37-27(30)31)26(14-20)38-28(32)33/h2,4-12,14-16,22,27-28,36H,1,3,13H2
InChIKeyWYTHXFVTUVPYGF-UHFFFAOYSA-N
MW546.95 g/mol
LogP7.20
Rot. Bonds11

About 2-[2-[6-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-3-pyridinyl]ethyl]-5-chlorophenol

2-[2-[6-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-3-pyridinyl]ethyl]-5-chlorophenol (PubChem CID 70075226) has the molecular formula C28H23ClF4N2O3 and a molecular weight of 546.95 g/mol. Its IUPAC name is 2-[2-[6-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-3-pyridinyl]ethyl]-5-chlorophenol.

Molecular Properties

Compound Name2-[2-[6-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-3-pyridinyl]ethyl]-5-chlorophenol
PubChem CID70075226
Molecular FormulaC28H23ClF4N2O3
Molecular Weight546.95 g/mol
Exact Mass546.13
IUPAC Name2-[2-[6-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-3-pyridinyl]ethyl]-5-chlorophenol
SMILESOc1cc(Cl)ccc1CCc1ccc(C(Cc2ccncc2)c2ccc(OC(F)F)c(OC(F)F)c2)nc1
InChIInChI=1S/C28H23ClF4N2O3/c29-21-6-4-19(24(36)15-21)3-1-18-2-7-23(35-16-18)22(13-17-9-11-34-12-10-17)20-5-8-25(37-27(30)31)26(14-20)38-28(32)33/h2,4-12,14-16,22,27-28,36H,1,3,13H2
InChIKeyWYTHXFVTUVPYGF-UHFFFAOYSA-N
XLogP7.20
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.95
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-3-pyridinyl]ethyl]-5-chlorophenol?
The IUPAC name of 2-[2-[6-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-3-pyridinyl]ethyl]-5-chlorophenol (CID 70075226) is 2-[2-[6-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-3-pyridinyl]ethyl]-5-chlorophenol.
What is the SMILES notation for 2-[2-[6-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-3-pyridinyl]ethyl]-5-chlorophenol?
The canonical SMILES for 2-[2-[6-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-3-pyridinyl]ethyl]-5-chlorophenol is Oc1cc(Cl)ccc1CCc1ccc(C(Cc2ccncc2)c2ccc(OC(F)F)c(OC(F)F)c2)nc1.
What is the InChIKey of 2-[2-[6-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-3-pyridinyl]ethyl]-5-chlorophenol?
The InChIKey is WYTHXFVTUVPYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF4N2O3/c29-21-6-4-19(24(36)15-21)3-1-18-2-7-23(35-16-18)22(13-17-9-11-34-12-10-17)20-5-8-25(37-27(30)31)26(14-20)38-28(32)33/h2,4-12,14-16,22,27-28,36H,1,3,13H2.
What are the key properties of 2-[2-[6-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-3-pyridinyl]ethyl]-5-chlorophenol?
2-[2-[6-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-3-pyridinyl]ethyl]-5-chlorophenol has a molecular weight of 546.95 g/mol, XLogP of 7.20, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-[1-[3,4-bis(difluoromethoxy)phenyl]-2-pyridin-4-ylethyl]-3-pyridinyl]ethyl]-5-chlorophenol is sourced from PubChem (CID 70075226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).