methyl 2-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine-4-carboxylate

C21H21F6NO5 — CID 59200979

IUPACmethyl 2-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine-4-carboxylate
SMILESCCCc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1Oc1cc(C(=O)OC)ccn1
InChIInChI=1S/C21H21F6NO5/c1-4-5-13-10-15(19(20(22,23)24,21(25,26)27)32-12-30-2)6-7-16(13)33-17-11-14(8-9-28-17)18(29)31-3/h6-11H,4-5,12H2,1-3H3
InChIKeyBAJVWVXBGDMQNI-UHFFFAOYSA-N
MW481.39 g/mol
LogP5.55
Rot. Bonds9

About methyl 2-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine-4-carboxylate

methyl 2-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine-4-carboxylate (PubChem CID 59200979) has the molecular formula C21H21F6NO5 and a molecular weight of 481.39 g/mol. Its IUPAC name is methyl 2-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine-4-carboxylate
PubChem CID59200979
Molecular FormulaC21H21F6NO5
Molecular Weight481.39 g/mol
Exact Mass481.13
IUPAC Namemethyl 2-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine-4-carboxylate
SMILESCCCc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1Oc1cc(C(=O)OC)ccn1
InChIInChI=1S/C21H21F6NO5/c1-4-5-13-10-15(19(20(22,23)24,21(25,26)27)32-12-30-2)6-7-16(13)33-17-11-14(8-9-28-17)18(29)31-3/h6-11H,4-5,12H2,1-3H3
InChIKeyBAJVWVXBGDMQNI-UHFFFAOYSA-N
XLogP5.55
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl 2-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine-4-carboxylate (CID 59200979) is methyl 2-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine-4-carboxylate is CCCc1cc(C(OCOC)(C(F)(F)F)C(F)(F)F)ccc1Oc1cc(C(=O)OC)ccn1.
What is the InChIKey of methyl 2-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine-4-carboxylate?
The InChIKey is BAJVWVXBGDMQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6NO5/c1-4-5-13-10-15(19(20(22,23)24,21(25,26)27)32-12-30-2)6-7-16(13)33-17-11-14(8-9-28-17)18(29)31-3/h6-11H,4-5,12H2,1-3H3.
What are the key properties of methyl 2-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine-4-carboxylate?
methyl 2-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine-4-carboxylate has a molecular weight of 481.39 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]-2-propylphenoxy]pyridine-4-carboxylate is sourced from PubChem (CID 59200979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).