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

C26H23NO3 — CID 121131581

IUPAC4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H23NO3/c1-2-10-21-11-6-7-14-25(21)29-20-9-8-19-27-26(28)22-15-17-24(18-16-22)30-23-12-4-3-5-13-23/h2-7,11-18H,1,10,19-20H2,(H,27,28)
InChIKeySWNOVFDQFMOFPD-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.02
Rot. Bonds8

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

4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide (PubChem CID 121131581) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide.

Molecular Properties

Compound Name4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
PubChem CID121131581
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C26H23NO3/c1-2-10-21-11-6-7-14-25(21)29-20-9-8-19-27-26(28)22-15-17-24(18-16-22)30-23-12-4-3-5-13-23/h2-7,11-18H,1,10,19-20H2,(H,27,28)
InChIKeySWNOVFDQFMOFPD-UHFFFAOYSA-N
XLogP5.02
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.02
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-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576857
4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576870
2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131573
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576897
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
4-(diethylsulfamoyl)-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576934
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
5-bromo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide
CID 90576815
(E)-3-phenyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]prop-2-enamide
CID 90576899
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-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
The IUPAC name of 4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide (CID 121131581) is 4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide.
What is the SMILES notation for 4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
The canonical SMILES for 4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide is C=CCc1ccccc1OCC#CCNC(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
The InChIKey is SWNOVFDQFMOFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3/c1-2-10-21-11-6-7-14-25(21)29-20-9-8-19-27-26(28)22-15-17-24(18-16-22)30-23-12-4-3-5-13-23/h2-7,11-18H,1,10,19-20H2,(H,27,28).
What are the key properties of 4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide has a molecular weight of 397.47 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide is sourced from PubChem (CID 121131581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).