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

C22H23NO3 — CID 90576857

IUPAC4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1ccc(OCC)cc1
InChIInChI=1S/C22H23NO3/c1-3-9-18-10-5-6-11-21(18)26-17-8-7-16-23-22(24)19-12-14-20(15-13-19)25-4-2/h3,5-6,10-15H,1,4,9,16-17H2,2H3,(H,23,24)
InChIKeyAVKIYLZPENVLIU-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.63
Rot. Bonds8

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

4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide (PubChem CID 90576857) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
PubChem CID90576857
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1ccc(OCC)cc1
InChIInChI=1S/C22H23NO3/c1-3-9-18-10-5-6-11-21(18)26-17-8-7-16-23-22(24)19-12-14-20(15-13-19)25-4-2/h3,5-6,10-15H,1,4,9,16-17H2,2H3,(H,23,24)
InChIKeyAVKIYLZPENVLIU-UHFFFAOYSA-N
XLogP3.63
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131581
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
4-(diethylsulfamoyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576934
3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576879
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide
CID 90576864
5-bromo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide
CID 90576815
2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131573
2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576877
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide
CID 90576987
2,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576964
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide
CID 90576758

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
The IUPAC name of 4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide (CID 90576857) is 4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide.
What is the SMILES notation for 4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
The canonical SMILES for 4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide is C=CCc1ccccc1OCC#CCNC(=O)c1ccc(OCC)cc1.
What is the InChIKey of 4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
The InChIKey is AVKIYLZPENVLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-3-9-18-10-5-6-11-21(18)26-17-8-7-16-23-22(24)19-12-14-20(15-13-19)25-4-2/h3,5-6,10-15H,1,4,9,16-17H2,2H3,(H,23,24).
What are the key properties of 4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide has a molecular weight of 349.43 g/mol, XLogP of 3.63, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide is sourced from PubChem (CID 90576857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).