4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide

C20H18FNO2 — CID 90576870

IUPAC4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H18FNO2/c1-2-7-16-8-3-4-9-19(16)24-15-6-5-14-22-20(23)17-10-12-18(21)13-11-17/h2-4,8-13H,1,7,14-15H2,(H,22,23)
InChIKeyKJAWSOHDFDPSBK-UHFFFAOYSA-N
MW323.37 g/mol
LogP3.37
Rot. Bonds6

About 4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide

4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide (PubChem CID 90576870) has the molecular formula C20H18FNO2 and a molecular weight of 323.37 g/mol. Its IUPAC name is 4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
PubChem CID90576870
Molecular FormulaC20H18FNO2
Molecular Weight323.37 g/mol
Exact Mass323.13
IUPAC Name4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1ccc(F)cc1
InChIInChI=1S/C20H18FNO2/c1-2-7-16-8-3-4-9-19(16)24-15-6-5-14-22-20(23)17-10-12-18(21)13-11-17/h2-4,8-13H,1,7,14-15H2,(H,22,23)
InChIKeyKJAWSOHDFDPSBK-UHFFFAOYSA-N
XLogP3.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.37
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

3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576879
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
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576897
2,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576964
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide
CID 90576864
4-(diethylsulfamoyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576934
2-(4-fluorophenyl)sulfanyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]acetamide
CID 90576981
2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576877
1-(2-fluorophenyl)-3-[4-(2-prop-2-enylphenoxy)but-2-ynyl]urea
CID 90577073
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide
CID 90576758
5-bromo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide
CID 90576815

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide (CID 90576870) is 4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide is C=CCc1ccccc1OCC#CCNC(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
The InChIKey is KJAWSOHDFDPSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO2/c1-2-7-16-8-3-4-9-19(16)24-15-6-5-14-22-20(23)17-10-12-18(21)13-11-17/h2-4,8-13H,1,7,14-15H2,(H,22,23).
What are the key properties of 4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide has a molecular weight of 323.37 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide is sourced from PubChem (CID 90576870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).