2-[(E)-3-methoxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile

C23H21NO2S — CID 10714515

IUPAC2-[(E)-3-methoxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile
SMILESCOC/C(=C/c1cc(OCc2ccsc2)ccc1C#N)c1ccccc1C
InChIInChI=1S/C23H21NO2S/c1-17-5-3-4-6-23(17)21(15-25-2)11-20-12-22(8-7-19(20)13-24)26-14-18-9-10-27-16-18/h3-12,16H,14-15H2,1-2H3/b21-11-
InChIKeySIFAQKYLCSQICZ-NHDPSOOVSA-N
MW375.49 g/mol
LogP5.69
Rot. Bonds7

About 2-[(E)-3-methoxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile

2-[(E)-3-methoxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile (PubChem CID 10714515) has the molecular formula C23H21NO2S and a molecular weight of 375.49 g/mol. Its IUPAC name is 2-[(E)-3-methoxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name2-[(E)-3-methoxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile
PubChem CID10714515
Molecular FormulaC23H21NO2S
Molecular Weight375.49 g/mol
Exact Mass375.13
IUPAC Name2-[(E)-3-methoxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile
SMILESCOC/C(=C/c1cc(OCc2ccsc2)ccc1C#N)c1ccccc1C
InChIInChI=1S/C23H21NO2S/c1-17-5-3-4-6-23(17)21(15-25-2)11-20-12-22(8-7-19(20)13-24)26-14-18-9-10-27-16-18/h3-12,16H,14-15H2,1-2H3/b21-11-
InChIKeySIFAQKYLCSQICZ-NHDPSOOVSA-N
XLogP5.69
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.49
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-methoxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile?
The IUPAC name of 2-[(E)-3-methoxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile (CID 10714515) is 2-[(E)-3-methoxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile.
What is the SMILES notation for 2-[(E)-3-methoxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile?
The canonical SMILES for 2-[(E)-3-methoxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile is COC/C(=C/c1cc(OCc2ccsc2)ccc1C#N)c1ccccc1C.
What is the InChIKey of 2-[(E)-3-methoxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile?
The InChIKey is SIFAQKYLCSQICZ-NHDPSOOVSA-N. The full InChI is InChI=1S/C23H21NO2S/c1-17-5-3-4-6-23(17)21(15-25-2)11-20-12-22(8-7-19(20)13-24)26-14-18-9-10-27-16-18/h3-12,16H,14-15H2,1-2H3/b21-11-.
What are the key properties of 2-[(E)-3-methoxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile?
2-[(E)-3-methoxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile has a molecular weight of 375.49 g/mol, XLogP of 5.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-methoxy-2-(2-methylphenyl)prop-1-enyl]-4-(thiophen-3-ylmethoxy)benzonitrile is sourced from PubChem (CID 10714515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).