4-[[3-[2-(4-isocyanophenyl)acetyl]-5-prop-2-enoxyphenoxy]methyl]benzonitrile

C26H20N2O3 — CID 152904620

IUPAC4-[[3-[2-(4-isocyanophenyl)acetyl]-5-prop-2-enoxyphenoxy]methyl]benzonitrile
SMILES[C-]#[N+]c1ccc(CC(=O)c2cc(OCC=C)cc(OCc3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C26H20N2O3/c1-3-12-30-24-14-22(26(29)13-19-8-10-23(28-2)11-9-19)15-25(16-24)31-18-21-6-4-20(17-27)5-7-21/h3-11,14-16H,1,12-13,18H2
InChIKeyUFZMMJNGAWCSOK-UHFFFAOYSA-N
MW408.46 g/mol
LogP5.68
Rot. Bonds9

About 4-[[3-[2-(4-isocyanophenyl)acetyl]-5-prop-2-enoxyphenoxy]methyl]benzonitrile

4-[[3-[2-(4-isocyanophenyl)acetyl]-5-prop-2-enoxyphenoxy]methyl]benzonitrile (PubChem CID 152904620) has the molecular formula C26H20N2O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 4-[[3-[2-(4-isocyanophenyl)acetyl]-5-prop-2-enoxyphenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[2-(4-isocyanophenyl)acetyl]-5-prop-2-enoxyphenoxy]methyl]benzonitrile
PubChem CID152904620
Molecular FormulaC26H20N2O3
Molecular Weight408.46 g/mol
Exact Mass408.15
IUPAC Name4-[[3-[2-(4-isocyanophenyl)acetyl]-5-prop-2-enoxyphenoxy]methyl]benzonitrile
SMILES[C-]#[N+]c1ccc(CC(=O)c2cc(OCC=C)cc(OCc3ccc(C#N)cc3)c2)cc1
InChIInChI=1S/C26H20N2O3/c1-3-12-30-24-14-22(26(29)13-19-8-10-23(28-2)11-9-19)15-25(16-24)31-18-21-6-4-20(17-27)5-7-21/h3-11,14-16H,1,12-13,18H2
InChIKeyUFZMMJNGAWCSOK-UHFFFAOYSA-N
XLogP5.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[[3-[2-(diethylamino)ethoxy]-5-[2-(4-isocyanophenyl)acetyl]phenoxy]methyl]benzonitrile
CID 148740531
4-hydroxybenzonitrile;4-prop-2-enoxybenzoic acid
CID 175377266
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
2-[4-[2-[4-(4-cyanophenyl)phenyl]acetyl]phenoxy]ethyl prop-2-enoate
CID 89370586
4-[(3,5-dimethoxyphenoxy)methyl]benzonitrile
CID 7707174
diethyl 5-[(4-cyanophenyl)methoxy]benzene-1,3-dicarboxylate
CID 7643441
4-[2-oxo-2-[3-(quinolin-2-ylmethoxy)phenyl]ethyl]benzonitrile
CID 14774171
4-[(4-cyanophenoxy)methyl]benzamide
CID 11831905
2-(4-prop-2-enoxyphenyl)acetyl chloride
CID 22625448
[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methanol;4-[[5-[(4-isocyanophenyl)methoxy]-4,6-dimethyl-3-pyridinyl]methoxy]benzonitrile
CID 162236564
3-[(4-cyanophenyl)methoxy]benzamide
CID 18354600
ethyl 3-[5-[(4-cyanophenoxy)methyl]-3-[(4-isocyanophenyl)methoxy]-2-methyl-4-pyridinyl]propanoate
CID 58636743

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-(4-isocyanophenyl)acetyl]-5-prop-2-enoxyphenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[3-[2-(4-isocyanophenyl)acetyl]-5-prop-2-enoxyphenoxy]methyl]benzonitrile (CID 152904620) is 4-[[3-[2-(4-isocyanophenyl)acetyl]-5-prop-2-enoxyphenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[2-(4-isocyanophenyl)acetyl]-5-prop-2-enoxyphenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[2-(4-isocyanophenyl)acetyl]-5-prop-2-enoxyphenoxy]methyl]benzonitrile is [C-]#[N+]c1ccc(CC(=O)c2cc(OCC=C)cc(OCc3ccc(C#N)cc3)c2)cc1.
What is the InChIKey of 4-[[3-[2-(4-isocyanophenyl)acetyl]-5-prop-2-enoxyphenoxy]methyl]benzonitrile?
The InChIKey is UFZMMJNGAWCSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3/c1-3-12-30-24-14-22(26(29)13-19-8-10-23(28-2)11-9-19)15-25(16-24)31-18-21-6-4-20(17-27)5-7-21/h3-11,14-16H,1,12-13,18H2.
What are the key properties of 4-[[3-[2-(4-isocyanophenyl)acetyl]-5-prop-2-enoxyphenoxy]methyl]benzonitrile?
4-[[3-[2-(4-isocyanophenyl)acetyl]-5-prop-2-enoxyphenoxy]methyl]benzonitrile has a molecular weight of 408.46 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-(4-isocyanophenyl)acetyl]-5-prop-2-enoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 152904620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).