(E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enenitrile

C24H21NO3 — CID 7126688

IUPAC(E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccccc2)ccc1OCCOc1ccccc1
InChIInChI=1S/C24H21NO3/c1-26-24-17-19(16-21(18-25)20-8-4-2-5-9-20)12-13-23(24)28-15-14-27-22-10-6-3-7-11-22/h2-13,16-17H,14-15H2,1H3/b21-16-
InChIKeyKXADLWRCBBBWGB-PGMHBOJBSA-N
MW371.44 g/mol
LogP5.22
Rot. Bonds8

About (E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enenitrile

(E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enenitrile (PubChem CID 7126688) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is (E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enenitrile
PubChem CID7126688
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Name(E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccccc2)ccc1OCCOc1ccccc1
InChIInChI=1S/C24H21NO3/c1-26-24-17-19(16-21(18-25)20-8-4-2-5-9-20)12-13-23(24)28-15-14-27-22-10-6-3-7-11-22/h2-13,16-17H,14-15H2,1H3/b21-16-
InChIKeyKXADLWRCBBBWGB-PGMHBOJBSA-N
XLogP5.22
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enenitrile
CID 4296561
2-cyano-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]prop-2-enamide
CID 3518624
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-(4-methoxyphenoxy)butanoate
CID 39114322
3-[1-cyano-2-(3-methoxy-4-phenylmethoxyphenyl)ethenyl]benzonitrile
CID 4304437
4-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]butyl 2-methylprop-2-enoate;6-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]hexyl 2-methylprop-2-enoate;11-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]undecyl 2-methylprop-2-enoate;8-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]octyl 2-methylprop-2-enoate;8-[4-(2-cyano-2-phenylethenyl)-2-methoxyphenoxy]octyl 2-methylprop-2-enoate
CID 173104471
(E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enoic acid
CID 22680499
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
2-[4-(2-cyano-2-phenylethenyl)-2-methoxyphenoxy]-N-phenylacetamide
CID 3822178
(Z)-3-(4-ethoxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954721
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 19170662
[4-(2-cyano-2-phenylethenyl)-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 23987837
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2,2-dimethylpropanoate
CID 19170617

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enenitrile (CID 7126688) is (E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enenitrile is COc1cc(/C=C(/C#N)c2ccccc2)ccc1OCCOc1ccccc1.
What is the InChIKey of (E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enenitrile?
The InChIKey is KXADLWRCBBBWGB-PGMHBOJBSA-N. The full InChI is InChI=1S/C24H21NO3/c1-26-24-17-19(16-21(18-25)20-8-4-2-5-9-20)12-13-23(24)28-15-14-27-22-10-6-3-7-11-22/h2-13,16-17H,14-15H2,1H3/b21-16-.
What are the key properties of (E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enenitrile?
(E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enenitrile has a molecular weight of 371.44 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 7126688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).