5-[4-[difluoro-[2-fluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]methoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyridine

C33H29F6NO3 — CID 58383475

IUPAC5-[4-[difluoro-[2-fluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]methoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyridine
SMILESCCCCCC1COC(c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(F)c(F)c5)nc4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C33H29F6NO3/c1-2-3-4-5-20-18-41-32(42-19-20)22-6-11-26(29(36)15-22)33(38,39)43-24-9-10-25(28(35)16-24)23-8-13-31(40-17-23)21-7-12-27(34)30(37)14-21/h6-17,20,32H,2-5,18-19H2,1H3
InChIKeyJSOAREHDXASDPR-UHFFFAOYSA-N
MW601.59 g/mol
LogP9.34
Rot. Bonds10

About 5-[4-[difluoro-[2-fluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]methoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyridine

5-[4-[difluoro-[2-fluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]methoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyridine (PubChem CID 58383475) has the molecular formula C33H29F6NO3 and a molecular weight of 601.59 g/mol. Its IUPAC name is 5-[4-[difluoro-[2-fluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]methoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyridine.

Molecular Properties

Compound Name5-[4-[difluoro-[2-fluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]methoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyridine
PubChem CID58383475
Molecular FormulaC33H29F6NO3
Molecular Weight601.59 g/mol
Exact Mass601.21
IUPAC Name5-[4-[difluoro-[2-fluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]methoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyridine
SMILESCCCCCC1COC(c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(F)c(F)c5)nc4)c(F)c3)c(F)c2)OC1
InChIInChI=1S/C33H29F6NO3/c1-2-3-4-5-20-18-41-32(42-19-20)22-6-11-26(29(36)15-22)33(38,39)43-24-9-10-25(28(35)16-24)23-8-13-31(40-17-23)21-7-12-27(34)30(37)14-21/h6-17,20,32H,2-5,18-19H2,1H3
InChIKeyJSOAREHDXASDPR-UHFFFAOYSA-N
XLogP9.34
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.59
LogP ≤ 59.34
H-Bond Donors ≤ 50
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 5-[4-[difluoro-[2-fluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]methoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyridine?
The IUPAC name of 5-[4-[difluoro-[2-fluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]methoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyridine (CID 58383475) is 5-[4-[difluoro-[2-fluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]methoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyridine.
What is the SMILES notation for 5-[4-[difluoro-[2-fluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]methoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyridine?
The canonical SMILES for 5-[4-[difluoro-[2-fluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]methoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyridine is CCCCCC1COC(c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(F)c(F)c5)nc4)c(F)c3)c(F)c2)OC1.
What is the InChIKey of 5-[4-[difluoro-[2-fluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]methoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyridine?
The InChIKey is JSOAREHDXASDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F6NO3/c1-2-3-4-5-20-18-41-32(42-19-20)22-6-11-26(29(36)15-22)33(38,39)43-24-9-10-25(28(35)16-24)23-8-13-31(40-17-23)21-7-12-27(34)30(37)14-21/h6-17,20,32H,2-5,18-19H2,1H3.
What are the key properties of 5-[4-[difluoro-[2-fluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]methoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyridine?
5-[4-[difluoro-[2-fluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]methoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyridine has a molecular weight of 601.59 g/mol, XLogP of 9.34, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[difluoro-[2-fluoro-4-(5-pentyl-1,3-dioxan-2-yl)phenyl]methoxy]-2-fluorophenyl]-2-(3,4-difluorophenyl)pyridine is sourced from PubChem (CID 58383475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).