4-[[(1E,3Z)-5-[2,5-difluoro-4-[[3-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]-1-(methylideneamino)penta-1,3-dienoxy]methyl]-3-fluorobenzonitrile

C34H27F3N6O4 — CID 178144023

IUPAC4-[[(1E,3Z)-5-[2,5-difluoro-4-[[3-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]-1-(methylideneamino)penta-1,3-dienoxy]methyl]-3-fluorobenzonitrile
SMILESC=N/C(=C\C=C/Cc1cc(F)c(Cc2nc(-c3cc(OCc4ccc(OC)cc4)no3)n[nH]2)cc1F)OCc1ccc(C#N)cc1F
InChIInChI=1S/C34H27F3N6O4/c1-39-32(46-20-24-10-7-22(18-38)13-27(24)35)6-4-3-5-23-14-29(37)25(15-28(23)36)16-31-40-34(42-41-31)30-17-33(43-47-30)45-19-21-8-11-26(44-2)12-9-21/h3-4,6-15,17H,1,5,16,19-20H2,2H3,(H,40,41,42)/b4-3-,32-6+
InChIKeyYMVJYJZHXHUMSM-CUJWILKKSA-N
MW640.62 g/mol
LogP6.78
Rot. Bonds14

About 4-[[(1E,3Z)-5-[2,5-difluoro-4-[[3-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]-1-(methylideneamino)penta-1,3-dienoxy]methyl]-3-fluorobenzonitrile

4-[[(1E,3Z)-5-[2,5-difluoro-4-[[3-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]-1-(methylideneamino)penta-1,3-dienoxy]methyl]-3-fluorobenzonitrile (PubChem CID 178144023) has the molecular formula C34H27F3N6O4 and a molecular weight of 640.62 g/mol. Its IUPAC name is 4-[[(1E,3Z)-5-[2,5-difluoro-4-[[3-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]-1-(methylideneamino)penta-1,3-dienoxy]methyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[(1E,3Z)-5-[2,5-difluoro-4-[[3-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]-1-(methylideneamino)penta-1,3-dienoxy]methyl]-3-fluorobenzonitrile
PubChem CID178144023
Molecular FormulaC34H27F3N6O4
Molecular Weight640.62 g/mol
Exact Mass640.20
IUPAC Name4-[[(1E,3Z)-5-[2,5-difluoro-4-[[3-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]-1-(methylideneamino)penta-1,3-dienoxy]methyl]-3-fluorobenzonitrile
SMILESC=N/C(=C\C=C/Cc1cc(F)c(Cc2nc(-c3cc(OCc4ccc(OC)cc4)no3)n[nH]2)cc1F)OCc1ccc(C#N)cc1F
InChIInChI=1S/C34H27F3N6O4/c1-39-32(46-20-24-10-7-22(18-38)13-27(24)35)6-4-3-5-23-14-29(37)25(15-28(23)36)16-31-40-34(42-41-31)30-17-33(43-47-30)45-19-21-8-11-26(44-2)12-9-21/h3-4,6-15,17H,1,5,16,19-20H2,2H3,(H,40,41,42)/b4-3-,32-6+
InChIKeyYMVJYJZHXHUMSM-CUJWILKKSA-N
XLogP6.78
TPSA131.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.62
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1E,3Z)-5-[2,5-difluoro-4-[[3-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]-1-(methylideneamino)penta-1,3-dienoxy]methyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[[(1E,3Z)-5-[2,5-difluoro-4-[[3-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]-1-(methylideneamino)penta-1,3-dienoxy]methyl]-3-fluorobenzonitrile (CID 178144023) is 4-[[(1E,3Z)-5-[2,5-difluoro-4-[[3-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]-1-(methylideneamino)penta-1,3-dienoxy]methyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[(1E,3Z)-5-[2,5-difluoro-4-[[3-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]-1-(methylideneamino)penta-1,3-dienoxy]methyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[(1E,3Z)-5-[2,5-difluoro-4-[[3-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]-1-(methylideneamino)penta-1,3-dienoxy]methyl]-3-fluorobenzonitrile is C=N/C(=C\C=C/Cc1cc(F)c(Cc2nc(-c3cc(OCc4ccc(OC)cc4)no3)n[nH]2)cc1F)OCc1ccc(C#N)cc1F.
What is the InChIKey of 4-[[(1E,3Z)-5-[2,5-difluoro-4-[[3-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]-1-(methylideneamino)penta-1,3-dienoxy]methyl]-3-fluorobenzonitrile?
The InChIKey is YMVJYJZHXHUMSM-CUJWILKKSA-N. The full InChI is InChI=1S/C34H27F3N6O4/c1-39-32(46-20-24-10-7-22(18-38)13-27(24)35)6-4-3-5-23-14-29(37)25(15-28(23)36)16-31-40-34(42-41-31)30-17-33(43-47-30)45-19-21-8-11-26(44-2)12-9-21/h3-4,6-15,17H,1,5,16,19-20H2,2H3,(H,40,41,42)/b4-3-,32-6+.
What are the key properties of 4-[[(1E,3Z)-5-[2,5-difluoro-4-[[3-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]-1-(methylideneamino)penta-1,3-dienoxy]methyl]-3-fluorobenzonitrile?
4-[[(1E,3Z)-5-[2,5-difluoro-4-[[3-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]-1-(methylideneamino)penta-1,3-dienoxy]methyl]-3-fluorobenzonitrile has a molecular weight of 640.62 g/mol, XLogP of 6.78, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1E,3Z)-5-[2,5-difluoro-4-[[3-[3-[(4-methoxyphenyl)methoxy]-1,2-oxazol-5-yl]-1H-1,2,4-triazol-5-yl]methyl]phenyl]-1-(methylideneamino)penta-1,3-dienoxy]methyl]-3-fluorobenzonitrile is sourced from PubChem (CID 178144023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).