3-[4-[5-[4-(2-isocyanoethenyl)phenoxy]pentoxy]phenyl]prop-2-enenitrile

C23H22N2O2 — CID 72638566

IUPAC3-[4-[5-[4-(2-isocyanoethenyl)phenoxy]pentoxy]phenyl]prop-2-enenitrile
SMILES[C-]#[N+]C=Cc1ccc(OCCCCCOc2ccc(C=CC#N)cc2)cc1
InChIInChI=1S/C23H22N2O2/c1-25-17-15-21-9-13-23(14-10-21)27-19-4-2-3-18-26-22-11-7-20(8-12-22)6-5-16-24/h5-15,17H,2-4,18-19H2
InChIKeyJRQRZRBFSOYTNX-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.74
Rot. Bonds10

About 3-[4-[5-[4-(2-isocyanoethenyl)phenoxy]pentoxy]phenyl]prop-2-enenitrile

3-[4-[5-[4-(2-isocyanoethenyl)phenoxy]pentoxy]phenyl]prop-2-enenitrile (PubChem CID 72638566) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 3-[4-[5-[4-(2-isocyanoethenyl)phenoxy]pentoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-[5-[4-(2-isocyanoethenyl)phenoxy]pentoxy]phenyl]prop-2-enenitrile
PubChem CID72638566
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name3-[4-[5-[4-(2-isocyanoethenyl)phenoxy]pentoxy]phenyl]prop-2-enenitrile
SMILES[C-]#[N+]C=Cc1ccc(OCCCCCOc2ccc(C=CC#N)cc2)cc1
InChIInChI=1S/C23H22N2O2/c1-25-17-15-21-9-13-23(14-10-21)27-19-4-2-3-18-26-22-11-7-20(8-12-22)6-5-16-24/h5-15,17H,2-4,18-19H2
InChIKeyJRQRZRBFSOYTNX-UHFFFAOYSA-N
XLogP5.74
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[5-[4-[(E)-3-amino-3-iminoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enimidamide;(Z)-3-[4-[5-[4-[(E)-2-isocyanoethenyl]phenoxy]pentoxy]phenyl]prop-2-enenitrile;dihydrochloride
CID 159134258
3-[4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 169484500
3-[4-(2-methoxyethoxymethoxy)phenyl]prop-2-enenitrile
CID 141093693
4-[2-[4-(6-hydroxyhexoxy)phenyl]ethenyl]benzonitrile
CID 139661077
3-[4-[(4-bromophenyl)methoxy]phenyl]prop-2-enenitrile
CID 4015877
4-[(1E,3E)-4-(4-hexadecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101352465
4-[(1E,3E)-4-(4-dodecoxyphenyl)buta-1,3-dienyl]benzonitrile
CID 101332752
1-decoxy-4-[(E)-4-(4-decoxyphenyl)but-1-en-3-ynyl]benzene
CID 101387982
(E)-3-[4-[(2-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 83477820
(E)-3-(4-cyclopentyloxyphenyl)prop-2-enenitrile
CID 82161373
4-[12-(4-formylphenoxy)dodecoxy]benzaldehyde
CID 19038503
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[4-(2-isocyanoethenyl)phenoxy]pentoxy]phenyl]prop-2-enenitrile?
The IUPAC name of 3-[4-[5-[4-(2-isocyanoethenyl)phenoxy]pentoxy]phenyl]prop-2-enenitrile (CID 72638566) is 3-[4-[5-[4-(2-isocyanoethenyl)phenoxy]pentoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-[4-[5-[4-(2-isocyanoethenyl)phenoxy]pentoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for 3-[4-[5-[4-(2-isocyanoethenyl)phenoxy]pentoxy]phenyl]prop-2-enenitrile is [C-]#[N+]C=Cc1ccc(OCCCCCOc2ccc(C=CC#N)cc2)cc1.
What is the InChIKey of 3-[4-[5-[4-(2-isocyanoethenyl)phenoxy]pentoxy]phenyl]prop-2-enenitrile?
The InChIKey is JRQRZRBFSOYTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-25-17-15-21-9-13-23(14-10-21)27-19-4-2-3-18-26-22-11-7-20(8-12-22)6-5-16-24/h5-15,17H,2-4,18-19H2.
What are the key properties of 3-[4-[5-[4-(2-isocyanoethenyl)phenoxy]pentoxy]phenyl]prop-2-enenitrile?
3-[4-[5-[4-(2-isocyanoethenyl)phenoxy]pentoxy]phenyl]prop-2-enenitrile has a molecular weight of 358.44 g/mol, XLogP of 5.74, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[4-(2-isocyanoethenyl)phenoxy]pentoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 72638566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).