2-[4-[2-[3-bromo-4-(3,3-dichloroprop-2-enoxy)phenyl]propan-2-yl]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine

C24H18BrCl3F3NO2 — CID 139662688

IUPAC2-[4-[2-[3-bromo-4-(3,3-dichloroprop-2-enoxy)phenyl]propan-2-yl]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine
SMILESCC(C)(c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccc(OCC=C(Cl)Cl)c(Br)c1
InChIInChI=1S/C24H18BrCl3F3NO2/c1-23(2,15-5-8-20(18(25)11-15)33-10-9-21(27)28)14-3-6-17(7-4-14)34-22-19(26)12-16(13-32-22)24(29,30)31/h3-9,11-13H,10H2,1-2H3
InChIKeyHNTFZMUPNCHULI-UHFFFAOYSA-N
MW595.67 g/mol
LogP9.33
Rot. Bonds7

About 2-[4-[2-[3-bromo-4-(3,3-dichloroprop-2-enoxy)phenyl]propan-2-yl]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine

2-[4-[2-[3-bromo-4-(3,3-dichloroprop-2-enoxy)phenyl]propan-2-yl]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine (PubChem CID 139662688) has the molecular formula C24H18BrCl3F3NO2 and a molecular weight of 595.67 g/mol. Its IUPAC name is 2-[4-[2-[3-bromo-4-(3,3-dichloroprop-2-enoxy)phenyl]propan-2-yl]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[4-[2-[3-bromo-4-(3,3-dichloroprop-2-enoxy)phenyl]propan-2-yl]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine
PubChem CID139662688
Molecular FormulaC24H18BrCl3F3NO2
Molecular Weight595.67 g/mol
Exact Mass592.95
IUPAC Name2-[4-[2-[3-bromo-4-(3,3-dichloroprop-2-enoxy)phenyl]propan-2-yl]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine
SMILESCC(C)(c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccc(OCC=C(Cl)Cl)c(Br)c1
InChIInChI=1S/C24H18BrCl3F3NO2/c1-23(2,15-5-8-20(18(25)11-15)33-10-9-21(27)28)14-3-6-17(7-4-14)34-22-19(26)12-16(13-32-22)24(29,30)31/h3-9,11-13H,10H2,1-2H3
InChIKeyHNTFZMUPNCHULI-UHFFFAOYSA-N
XLogP9.33
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.67
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-bromo-4-(3,3-dichloroprop-2-enoxy)phenyl]propan-2-yl]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[4-[2-[3-bromo-4-(3,3-dichloroprop-2-enoxy)phenyl]propan-2-yl]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine (CID 139662688) is 2-[4-[2-[3-bromo-4-(3,3-dichloroprop-2-enoxy)phenyl]propan-2-yl]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[4-[2-[3-bromo-4-(3,3-dichloroprop-2-enoxy)phenyl]propan-2-yl]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[4-[2-[3-bromo-4-(3,3-dichloroprop-2-enoxy)phenyl]propan-2-yl]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine is CC(C)(c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)c1ccc(OCC=C(Cl)Cl)c(Br)c1.
What is the InChIKey of 2-[4-[2-[3-bromo-4-(3,3-dichloroprop-2-enoxy)phenyl]propan-2-yl]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine?
The InChIKey is HNTFZMUPNCHULI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrCl3F3NO2/c1-23(2,15-5-8-20(18(25)11-15)33-10-9-21(27)28)14-3-6-17(7-4-14)34-22-19(26)12-16(13-32-22)24(29,30)31/h3-9,11-13H,10H2,1-2H3.
What are the key properties of 2-[4-[2-[3-bromo-4-(3,3-dichloroprop-2-enoxy)phenyl]propan-2-yl]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine?
2-[4-[2-[3-bromo-4-(3,3-dichloroprop-2-enoxy)phenyl]propan-2-yl]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine has a molecular weight of 595.67 g/mol, XLogP of 9.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-bromo-4-(3,3-dichloroprop-2-enoxy)phenyl]propan-2-yl]phenoxy]-3-chloro-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 139662688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).