N-[3-fluoro-4-[2-[2-[1-(prop-2-enylideneamino)ethenyl]phenoxy]ethyl]phenyl]-2-(oxan-4-yl)acetamide

C26H29FN2O3 — CID 123558805

IUPACN-[3-fluoro-4-[2-[2-[1-(prop-2-enylideneamino)ethenyl]phenoxy]ethyl]phenyl]-2-(oxan-4-yl)acetamide
SMILESC=C/C=N/C(=C)c1ccccc1OCCc1ccc(NC(=O)CC2CCOCC2)cc1F
InChIInChI=1S/C26H29FN2O3/c1-3-13-28-19(2)23-6-4-5-7-25(23)32-16-12-21-8-9-22(18-24(21)27)29-26(30)17-20-10-14-31-15-11-20/h3-9,13,18,20H,1-2,10-12,14-17H2,(H,29,30)/b28-13+
InChIKeyBPQFVYFPGDFELJ-XODNFHPESA-N
MW436.53 g/mol
LogP5.43
Rot. Bonds10

About N-[3-fluoro-4-[2-[2-[1-(prop-2-enylideneamino)ethenyl]phenoxy]ethyl]phenyl]-2-(oxan-4-yl)acetamide

N-[3-fluoro-4-[2-[2-[1-(prop-2-enylideneamino)ethenyl]phenoxy]ethyl]phenyl]-2-(oxan-4-yl)acetamide (PubChem CID 123558805) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is N-[3-fluoro-4-[2-[2-[1-(prop-2-enylideneamino)ethenyl]phenoxy]ethyl]phenyl]-2-(oxan-4-yl)acetamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[2-[2-[1-(prop-2-enylideneamino)ethenyl]phenoxy]ethyl]phenyl]-2-(oxan-4-yl)acetamide
PubChem CID123558805
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC NameN-[3-fluoro-4-[2-[2-[1-(prop-2-enylideneamino)ethenyl]phenoxy]ethyl]phenyl]-2-(oxan-4-yl)acetamide
SMILESC=C/C=N/C(=C)c1ccccc1OCCc1ccc(NC(=O)CC2CCOCC2)cc1F
InChIInChI=1S/C26H29FN2O3/c1-3-13-28-19(2)23-6-4-5-7-25(23)32-16-12-21-8-9-22(18-24(21)27)29-26(30)17-20-10-14-31-15-11-20/h3-9,13,18,20H,1-2,10-12,14-17H2,(H,29,30)/b28-13+
InChIKeyBPQFVYFPGDFELJ-XODNFHPESA-N
XLogP5.43
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[2-[2-[1-(prop-2-enylideneamino)ethenyl]phenoxy]ethyl]phenyl]-2-(oxan-4-yl)acetamide?
The IUPAC name of N-[3-fluoro-4-[2-[2-[1-(prop-2-enylideneamino)ethenyl]phenoxy]ethyl]phenyl]-2-(oxan-4-yl)acetamide (CID 123558805) is N-[3-fluoro-4-[2-[2-[1-(prop-2-enylideneamino)ethenyl]phenoxy]ethyl]phenyl]-2-(oxan-4-yl)acetamide.
What is the SMILES notation for N-[3-fluoro-4-[2-[2-[1-(prop-2-enylideneamino)ethenyl]phenoxy]ethyl]phenyl]-2-(oxan-4-yl)acetamide?
The canonical SMILES for N-[3-fluoro-4-[2-[2-[1-(prop-2-enylideneamino)ethenyl]phenoxy]ethyl]phenyl]-2-(oxan-4-yl)acetamide is C=C/C=N/C(=C)c1ccccc1OCCc1ccc(NC(=O)CC2CCOCC2)cc1F.
What is the InChIKey of N-[3-fluoro-4-[2-[2-[1-(prop-2-enylideneamino)ethenyl]phenoxy]ethyl]phenyl]-2-(oxan-4-yl)acetamide?
The InChIKey is BPQFVYFPGDFELJ-XODNFHPESA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-3-13-28-19(2)23-6-4-5-7-25(23)32-16-12-21-8-9-22(18-24(21)27)29-26(30)17-20-10-14-31-15-11-20/h3-9,13,18,20H,1-2,10-12,14-17H2,(H,29,30)/b28-13+.
What are the key properties of N-[3-fluoro-4-[2-[2-[1-(prop-2-enylideneamino)ethenyl]phenoxy]ethyl]phenyl]-2-(oxan-4-yl)acetamide?
N-[3-fluoro-4-[2-[2-[1-(prop-2-enylideneamino)ethenyl]phenoxy]ethyl]phenyl]-2-(oxan-4-yl)acetamide has a molecular weight of 436.53 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[2-[2-[1-(prop-2-enylideneamino)ethenyl]phenoxy]ethyl]phenyl]-2-(oxan-4-yl)acetamide is sourced from PubChem (CID 123558805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).