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

C24H28FNO4 — CID 22404332

IUPAC(E)-3-[2-(4-fluorophenyl)-4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]-6-propan-2-ylphenyl]prop-2-enenitrile
SMILESCOCCOCCOc1c(OC)cc(C(C)C)c(/C=C/C#N)c1-c1ccc(F)cc1
InChIInChI=1S/C24H28FNO4/c1-17(2)21-16-22(28-4)24(30-15-14-29-13-12-27-3)23(20(21)6-5-11-26)18-7-9-19(25)10-8-18/h5-10,16-17H,12-15H2,1-4H3/b6-5+
InChIKeyRSLJCVYGSPSION-AATRIKPKSA-N
MW413.49 g/mol
LogP5.20
Rot. Bonds11

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

(E)-3-[2-(4-fluorophenyl)-4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]-6-propan-2-ylphenyl]prop-2-enenitrile (PubChem CID 22404332) has the molecular formula C24H28FNO4 and a molecular weight of 413.49 g/mol. Its IUPAC name is (E)-3-[2-(4-fluorophenyl)-4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]-6-propan-2-ylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-(4-fluorophenyl)-4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]-6-propan-2-ylphenyl]prop-2-enenitrile
PubChem CID22404332
Molecular FormulaC24H28FNO4
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name(E)-3-[2-(4-fluorophenyl)-4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]-6-propan-2-ylphenyl]prop-2-enenitrile
SMILESCOCCOCCOc1c(OC)cc(C(C)C)c(/C=C/C#N)c1-c1ccc(F)cc1
InChIInChI=1S/C24H28FNO4/c1-17(2)21-16-22(28-4)24(30-15-14-29-13-12-27-3)23(20(21)6-5-11-26)18-7-9-19(25)10-8-18/h5-10,16-17H,12-15H2,1-4H3/b6-5+
InChIKeyRSLJCVYGSPSION-AATRIKPKSA-N
XLogP5.20
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.49
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-fluorophenyl)-4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]-6-propan-2-ylphenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[2-(4-fluorophenyl)-4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]-6-propan-2-ylphenyl]prop-2-enenitrile (CID 22404332) is (E)-3-[2-(4-fluorophenyl)-4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]-6-propan-2-ylphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-(4-fluorophenyl)-4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]-6-propan-2-ylphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-(4-fluorophenyl)-4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]-6-propan-2-ylphenyl]prop-2-enenitrile is COCCOCCOc1c(OC)cc(C(C)C)c(/C=C/C#N)c1-c1ccc(F)cc1.
What is the InChIKey of (E)-3-[2-(4-fluorophenyl)-4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]-6-propan-2-ylphenyl]prop-2-enenitrile?
The InChIKey is RSLJCVYGSPSION-AATRIKPKSA-N. The full InChI is InChI=1S/C24H28FNO4/c1-17(2)21-16-22(28-4)24(30-15-14-29-13-12-27-3)23(20(21)6-5-11-26)18-7-9-19(25)10-8-18/h5-10,16-17H,12-15H2,1-4H3/b6-5+.
What are the key properties of (E)-3-[2-(4-fluorophenyl)-4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]-6-propan-2-ylphenyl]prop-2-enenitrile?
(E)-3-[2-(4-fluorophenyl)-4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]-6-propan-2-ylphenyl]prop-2-enenitrile has a molecular weight of 413.49 g/mol, XLogP of 5.20, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-fluorophenyl)-4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]-6-propan-2-ylphenyl]prop-2-enenitrile is sourced from PubChem (CID 22404332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).