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

C26H23NO3 — CID 121131573

IUPAC2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1ccccc1Oc1ccccc1
InChIInChI=1S/C26H23NO3/c1-2-12-21-13-6-8-17-24(21)29-20-11-10-19-27-26(28)23-16-7-9-18-25(23)30-22-14-4-3-5-15-22/h2-9,13-18H,1,12,19-20H2,(H,27,28)
InChIKeyLSRFVBSUZKPEQN-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.02
Rot. Bonds8

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

2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide (PubChem CID 121131573) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is 2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide.

Molecular Properties

Compound Name2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
PubChem CID121131573
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC Name2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1ccccc1Oc1ccccc1
InChIInChI=1S/C26H23NO3/c1-2-12-21-13-6-8-17-24(21)29-20-11-10-19-27-26(28)23-16-7-9-18-25(23)30-22-14-4-3-5-15-22/h2-9,13-18H,1,12,19-20H2,(H,27,28)
InChIKeyLSRFVBSUZKPEQN-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-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131581
2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576877
2-nitro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576885
1-methyl-2-oxo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide
CID 90576778
2,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576964
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-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576857
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide
CID 90576987
(E)-3-phenyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]prop-2-enamide
CID 90576899
3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576879
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide
CID 90576758

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
The IUPAC name of 2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide (CID 121131573) is 2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide.
What is the SMILES notation for 2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
The canonical SMILES for 2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide is C=CCc1ccccc1OCC#CCNC(=O)c1ccccc1Oc1ccccc1.
What is the InChIKey of 2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
The InChIKey is LSRFVBSUZKPEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO3/c1-2-12-21-13-6-8-17-24(21)29-20-11-10-19-27-26(28)23-16-7-9-18-25(23)30-22-14-4-3-5-15-22/h2-9,13-18H,1,12,19-20H2,(H,27,28).
What are the key properties of 2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide?
2-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 2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide is sourced from PubChem (CID 121131573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).