(E)-3-[4-ethyl-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile

C21H22FNO — CID 22404356

IUPAC(E)-3-[4-ethyl-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile
SMILESCCc1cc(C(C)C)c(/C=C/C#N)c(-c2ccc(F)cc2)c1OC
InChIInChI=1S/C21H22FNO/c1-5-15-13-19(14(2)3)18(7-6-12-23)20(21(15)24-4)16-8-10-17(22)11-9-16/h6-11,13-14H,5H2,1-4H3/b7-6+
InChIKeyHIFZFXNMLOZRMF-VOTSOKGWSA-N
MW323.41 g/mol
LogP5.72
Rot. Bonds5

About (E)-3-[4-ethyl-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile

(E)-3-[4-ethyl-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile (PubChem CID 22404356) has the molecular formula C21H22FNO and a molecular weight of 323.41 g/mol. Its IUPAC name is (E)-3-[4-ethyl-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-ethyl-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile
PubChem CID22404356
Molecular FormulaC21H22FNO
Molecular Weight323.41 g/mol
Exact Mass323.17
IUPAC Name(E)-3-[4-ethyl-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile
SMILESCCc1cc(C(C)C)c(/C=C/C#N)c(-c2ccc(F)cc2)c1OC
InChIInChI=1S/C21H22FNO/c1-5-15-13-19(14(2)3)18(7-6-12-23)20(21(15)24-4)16-8-10-17(22)11-9-16/h6-11,13-14H,5H2,1-4H3/b7-6+
InChIKeyHIFZFXNMLOZRMF-VOTSOKGWSA-N
XLogP5.72
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.41
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-ethyl-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[4-ethyl-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile (CID 22404356) is (E)-3-[4-ethyl-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-ethyl-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-ethyl-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile is CCc1cc(C(C)C)c(/C=C/C#N)c(-c2ccc(F)cc2)c1OC.
What is the InChIKey of (E)-3-[4-ethyl-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile?
The InChIKey is HIFZFXNMLOZRMF-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H22FNO/c1-5-15-13-19(14(2)3)18(7-6-12-23)20(21(15)24-4)16-8-10-17(22)11-9-16/h6-11,13-14H,5H2,1-4H3/b7-6+.
What are the key properties of (E)-3-[4-ethyl-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile?
(E)-3-[4-ethyl-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile has a molecular weight of 323.41 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-ethyl-2-(4-fluorophenyl)-3-methoxy-6-propan-2-ylphenyl]prop-2-enenitrile is sourced from PubChem (CID 22404356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).