[4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]-2-pyridinyl]methanol

C20H21F6NO4 — CID 59201054

IUPAC[4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]-2-pyridinyl]methanol
SMILESCCCc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccnc(CO)c1
InChIInChI=1S/C20H21F6NO4/c1-3-4-13-9-14(18(19(21,22)23,20(24,25)26)30-12-29-2)5-6-17(13)31-16-7-8-27-15(10-16)11-28/h5-10,28H,3-4,11-12H2,1-2H3
InChIKeyACOOGYQENHXNMO-UHFFFAOYSA-N
MW453.38 g/mol
LogP5.26
Rot. Bonds9

About [4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]-2-pyridinyl]methanol

[4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]-2-pyridinyl]methanol (PubChem CID 59201054) has the molecular formula C20H21F6NO4 and a molecular weight of 453.38 g/mol. Its IUPAC name is [4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]-2-pyridinyl]methanol.

Molecular Properties

Compound Name[4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]-2-pyridinyl]methanol
PubChem CID59201054
Molecular FormulaC20H21F6NO4
Molecular Weight453.38 g/mol
Exact Mass453.14
IUPAC Name[4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]-2-pyridinyl]methanol
SMILESCCCc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccnc(CO)c1
InChIInChI=1S/C20H21F6NO4/c1-3-4-13-9-14(18(19(21,22)23,20(24,25)26)30-12-29-2)5-6-17(13)31-16-7-8-27-15(10-16)11-28/h5-10,28H,3-4,11-12H2,1-2H3
InChIKeyACOOGYQENHXNMO-UHFFFAOYSA-N
XLogP5.26
TPSA60.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.38
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]-2-pyridinyl]methanol?
The IUPAC name of [4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]-2-pyridinyl]methanol (CID 59201054) is [4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]-2-pyridinyl]methanol.
What is the SMILES notation for [4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]-2-pyridinyl]methanol?
The canonical SMILES for [4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]-2-pyridinyl]methanol is CCCc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1Oc1ccnc(CO)c1.
What is the InChIKey of [4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]-2-pyridinyl]methanol?
The InChIKey is ACOOGYQENHXNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6NO4/c1-3-4-13-9-14(18(19(21,22)23,20(24,25)26)30-12-29-2)5-6-17(13)31-16-7-8-27-15(10-16)11-28/h5-10,28H,3-4,11-12H2,1-2H3.
What are the key properties of [4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]-2-pyridinyl]methanol?
[4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]-2-pyridinyl]methanol has a molecular weight of 453.38 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]-2-pyridinyl]methanol is sourced from PubChem (CID 59201054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).