N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide

C21H19NO4 — CID 90576864

IUPACN-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H19NO4/c1-2-7-16-8-3-4-9-18(16)24-13-6-5-12-22-21(23)17-10-11-19-20(14-17)26-15-25-19/h2-4,8-11,14H,1,7,12-13,15H2,(H,22,23)
InChIKeyHYMFORZLBOWUBR-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.96
Rot. Bonds6

About N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide

N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 90576864) has the molecular formula C21H19NO4 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide
PubChem CID90576864
Molecular FormulaC21H19NO4
Molecular Weight349.39 g/mol
Exact Mass349.13
IUPAC NameN-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H19NO4/c1-2-7-16-8-3-4-9-18(16)24-13-6-5-12-22-21(23)17-10-11-19-20(14-17)26-15-25-19/h2-4,8-11,14H,1,7,12-13,15H2,(H,22,23)
InChIKeyHYMFORZLBOWUBR-UHFFFAOYSA-N
XLogP2.96
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576870
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
4-(diethylsulfamoyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576934
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
N-[4-(1,3-benzodioxol-5-yloxy)but-2-ynyl]benzamide
CID 90576137
2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131573
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]cyclopentanecarboxamide
CID 90576829
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide
CID 90576987
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]quinoline-2-carboxamide
CID 90576807

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide (CID 90576864) is N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide is C=CCc1ccccc1OCC#CCNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is HYMFORZLBOWUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4/c1-2-7-16-8-3-4-9-18(16)24-13-6-5-12-22-21(23)17-10-11-19-20(14-17)26-15-25-19/h2-4,8-11,14H,1,7,12-13,15H2,(H,22,23).
What are the key properties of N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide?
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 349.39 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 90576864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).