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

C17H16N2O3 — CID 90576758

IUPACN-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1ccno1
InChIInChI=1S/C17H16N2O3/c1-2-7-14-8-3-4-9-15(14)21-13-6-5-11-18-17(20)16-10-12-19-22-16/h2-4,8-10,12H,1,7,11,13H2,(H,18,20)
InChIKeyROBHLKYYCFFDTI-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.22
Rot. Bonds6

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

N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide (PubChem CID 90576758) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide
PubChem CID90576758
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC NameN-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1ccno1
InChIInChI=1S/C17H16N2O3/c1-2-7-14-8-3-4-9-15(14)21-13-6-5-11-18-17(20)16-10-12-19-22-16/h2-4,8-10,12H,1,7,11,13H2,(H,18,20)
InChIKeyROBHLKYYCFFDTI-UHFFFAOYSA-N
XLogP2.22
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.22
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

4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576870
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide
CID 90576987
5-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]furan-2-carboxamide
CID 90576963
2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576877
2,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576964
3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576879
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]quinoline-2-carboxamide
CID 90576807
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576897
4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131581
4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576857
2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131573
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,3-benzodioxole-5-carboxamide
CID 90576864

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide (CID 90576758) is N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide is C=CCc1ccccc1OCC#CCNC(=O)c1ccno1.
What is the InChIKey of N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide?
The InChIKey is ROBHLKYYCFFDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-2-7-14-8-3-4-9-15(14)21-13-6-5-11-18-17(20)16-10-12-19-22-16/h2-4,8-10,12H,1,7,11,13H2,(H,18,20).
What are the key properties of N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide?
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide has a molecular weight of 296.33 g/mol, XLogP of 2.22, 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]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 90576758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).