2-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole

C25H22F2N4O4 — CID 11260158

IUPAC2-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
SMILESFC1(F)Oc2ccc(/C=C/c3nc(COc4ccc(CCCCn5ccnn5)cc4)co3)cc2O1
InChIInChI=1S/C25H22F2N4O4/c26-25(27)34-22-10-6-19(15-23(22)35-25)7-11-24-29-20(17-33-24)16-32-21-8-4-18(5-9-21)3-1-2-13-31-14-12-28-30-31/h4-12,14-15,17H,1-3,13,16H2/b11-7+
InChIKeyPECVIKIAIDUZFC-YRNVUSSQSA-N
MW480.47 g/mol
LogP5.36
Rot. Bonds10

About 2-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole

2-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole (PubChem CID 11260158) has the molecular formula C25H22F2N4O4 and a molecular weight of 480.47 g/mol. Its IUPAC name is 2-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
PubChem CID11260158
Molecular FormulaC25H22F2N4O4
Molecular Weight480.47 g/mol
Exact Mass480.16
IUPAC Name2-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole
SMILESFC1(F)Oc2ccc(/C=C/c3nc(COc4ccc(CCCCn5ccnn5)cc4)co3)cc2O1
InChIInChI=1S/C25H22F2N4O4/c26-25(27)34-22-10-6-19(15-23(22)35-25)7-11-24-29-20(17-33-24)16-32-21-8-4-18(5-9-21)3-1-2-13-31-14-12-28-30-31/h4-12,14-15,17H,1-3,13,16H2/b11-7+
InChIKeyPECVIKIAIDUZFC-YRNVUSSQSA-N
XLogP5.36
TPSA84.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.47
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The IUPAC name of 2-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole (CID 11260158) is 2-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole.
What is the SMILES notation for 2-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The canonical SMILES for 2-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole is FC1(F)Oc2ccc(/C=C/c3nc(COc4ccc(CCCCn5ccnn5)cc4)co3)cc2O1.
What is the InChIKey of 2-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
The InChIKey is PECVIKIAIDUZFC-YRNVUSSQSA-N. The full InChI is InChI=1S/C25H22F2N4O4/c26-25(27)34-22-10-6-19(15-23(22)35-25)7-11-24-29-20(17-33-24)16-32-21-8-4-18(5-9-21)3-1-2-13-31-14-12-28-30-31/h4-12,14-15,17H,1-3,13,16H2/b11-7+.
What are the key properties of 2-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole?
2-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole has a molecular weight of 480.47 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethenyl]-4-[[4-[4-(triazol-1-yl)butyl]phenoxy]methyl]-1,3-oxazole is sourced from PubChem (CID 11260158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).