(E)-3-phenyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]prop-2-enamide

C22H21NO2 — CID 90576899

IUPAC(E)-3-phenyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]prop-2-enamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)/C=C/c1ccccc1
InChIInChI=1S/C22H21NO2/c1-2-10-20-13-6-7-14-21(20)25-18-9-8-17-23-22(24)16-15-19-11-4-3-5-12-19/h2-7,11-16H,1,10,17-18H2,(H,23,24)/b16-15+
InChIKeyXUDVPRGYDVKOQB-FOCLMDBBSA-N
MW331.42 g/mol
LogP3.63
Rot. Bonds7

About (E)-3-phenyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]prop-2-enamide

(E)-3-phenyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]prop-2-enamide (PubChem CID 90576899) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is (E)-3-phenyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-phenyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]prop-2-enamide
PubChem CID90576899
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name(E)-3-phenyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]prop-2-enamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)/C=C/c1ccccc1
InChIInChI=1S/C22H21NO2/c1-2-10-20-13-6-7-14-21(20)25-18-9-8-17-23-22(24)16-15-19-11-4-3-5-12-19/h2-7,11-16H,1,10,17-18H2,(H,23,24)/b16-15+
InChIKeyXUDVPRGYDVKOQB-FOCLMDBBSA-N
XLogP3.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131581
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]cyclopentanecarboxamide
CID 90576829
1-(2-fluorophenyl)-3-[4-(2-prop-2-enylphenoxy)but-2-ynyl]urea
CID 90577073
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]methanesulfonamide
CID 90577075
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
1-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-3-(thiophen-2-ylmethyl)urea
CID 90577055
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide
CID 90576758
2,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576964

Frequently Asked Questions

What is the IUPAC name of (E)-3-phenyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]prop-2-enamide?
The IUPAC name of (E)-3-phenyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]prop-2-enamide (CID 90576899) is (E)-3-phenyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]prop-2-enamide.
What is the SMILES notation for (E)-3-phenyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]prop-2-enamide?
The canonical SMILES for (E)-3-phenyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]prop-2-enamide is C=CCc1ccccc1OCC#CCNC(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-3-phenyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]prop-2-enamide?
The InChIKey is XUDVPRGYDVKOQB-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H21NO2/c1-2-10-20-13-6-7-14-21(20)25-18-9-8-17-23-22(24)16-15-19-11-4-3-5-12-19/h2-7,11-16H,1,10,17-18H2,(H,23,24)/b16-15+.
What are the key properties of (E)-3-phenyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]prop-2-enamide?
(E)-3-phenyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]prop-2-enamide has a molecular weight of 331.42 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]prop-2-enamide is sourced from PubChem (CID 90576899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).