3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide

C20H17F2NO2 — CID 90576879

IUPAC3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H17F2NO2/c1-2-7-15-8-3-4-9-19(15)25-13-6-5-12-23-20(24)16-10-11-17(21)18(22)14-16/h2-4,8-11,14H,1,7,12-13H2,(H,23,24)
InChIKeyYJVUSCBSBSUFPX-UHFFFAOYSA-N
MW341.36 g/mol
LogP3.51
Rot. Bonds6

About 3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide

3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide (PubChem CID 90576879) has the molecular formula C20H17F2NO2 and a molecular weight of 341.36 g/mol. Its IUPAC name is 3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide.

Molecular Properties

Compound Name3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
PubChem CID90576879
Molecular FormulaC20H17F2NO2
Molecular Weight341.36 g/mol
Exact Mass341.12
IUPAC Name3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C20H17F2NO2/c1-2-7-15-8-3-4-9-19(15)25-13-6-5-12-23-20(24)16-10-11-17(21)18(22)14-16/h2-4,8-11,14H,1,7,12-13H2,(H,23,24)
InChIKeyYJVUSCBSBSUFPX-UHFFFAOYSA-N
XLogP3.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576870
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576897
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide
CID 90576864
2,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576964
4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576857
4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131581
1-(2-fluorophenyl)-3-[4-(2-prop-2-enylphenoxy)but-2-ynyl]urea
CID 90577073
5-bromo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide
CID 90576815
2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576877
4-(diethylsulfamoyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576934
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide
CID 90576758
2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131573

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
The IUPAC name of 3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide (CID 90576879) is 3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide.
What is the SMILES notation for 3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
The canonical SMILES for 3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide is C=CCc1ccccc1OCC#CCNC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
The InChIKey is YJVUSCBSBSUFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO2/c1-2-7-15-8-3-4-9-19(15)25-13-6-5-12-23-20(24)16-10-11-17(21)18(22)14-16/h2-4,8-11,14H,1,7,12-13H2,(H,23,24).
What are the key properties of 3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide has a molecular weight of 341.36 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide is sourced from PubChem (CID 90576879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).