3,5-dichloro-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenol

C16H13Cl3F3NO3 — CID 18504616

IUPAC3,5-dichloro-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenol
SMILESOc1cc(Cl)c(OCCCCOc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl3F3NO3/c17-11-6-10(24)7-12(18)14(11)25-3-1-2-4-26-15-13(19)5-9(8-23-15)16(20,21)22/h5-8,24H,1-4H2
InChIKeyBAUPYBAWXGNGLT-UHFFFAOYSA-N
MW430.64 g/mol
LogP6.00
Rot. Bonds7

About 3,5-dichloro-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenol

3,5-dichloro-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenol (PubChem CID 18504616) has the molecular formula C16H13Cl3F3NO3 and a molecular weight of 430.64 g/mol. Its IUPAC name is 3,5-dichloro-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenol.

Molecular Properties

Compound Name3,5-dichloro-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenol
PubChem CID18504616
Molecular FormulaC16H13Cl3F3NO3
Molecular Weight430.64 g/mol
Exact Mass428.99
IUPAC Name3,5-dichloro-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenol
SMILESOc1cc(Cl)c(OCCCCOc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1
InChIInChI=1S/C16H13Cl3F3NO3/c17-11-6-10(24)7-12(18)14(11)25-3-1-2-4-26-15-13(19)5-9(8-23-15)16(20,21)22/h5-8,24H,1-4H2
InChIKeyBAUPYBAWXGNGLT-UHFFFAOYSA-N
XLogP6.00
TPSA51.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 3,5-dichloro-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenol?
The IUPAC name of 3,5-dichloro-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenol (CID 18504616) is 3,5-dichloro-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenol.
What is the SMILES notation for 3,5-dichloro-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenol?
The canonical SMILES for 3,5-dichloro-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenol is Oc1cc(Cl)c(OCCCCOc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenol?
The InChIKey is BAUPYBAWXGNGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3F3NO3/c17-11-6-10(24)7-12(18)14(11)25-3-1-2-4-26-15-13(19)5-9(8-23-15)16(20,21)22/h5-8,24H,1-4H2.
What are the key properties of 3,5-dichloro-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenol?
3,5-dichloro-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenol has a molecular weight of 430.64 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]butoxy]phenol is sourced from PubChem (CID 18504616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).