2-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]quinoline

C22H22FNO2 — CID 175586726

IUPAC2-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]quinoline
SMILESCOc1cc(/C=C/c2ccc3ccccc3n2)c(F)c(OC)c1C(C)C
InChIInChI=1S/C22H22FNO2/c1-14(2)20-19(25-3)13-16(21(23)22(20)26-4)10-12-17-11-9-15-7-5-6-8-18(15)24-17/h5-14H,1-4H3/b12-10+
InChIKeyMUGIHCJGZCIYSA-ZRDIBKRKSA-N
MW351.42 g/mol
LogP5.68
Rot. Bonds5

About 2-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]quinoline

2-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]quinoline (PubChem CID 175586726) has the molecular formula C22H22FNO2 and a molecular weight of 351.42 g/mol. Its IUPAC name is 2-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]quinoline.

Molecular Properties

Compound Name2-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]quinoline
PubChem CID175586726
Molecular FormulaC22H22FNO2
Molecular Weight351.42 g/mol
Exact Mass351.16
IUPAC Name2-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]quinoline
SMILESCOc1cc(/C=C/c2ccc3ccccc3n2)c(F)c(OC)c1C(C)C
InChIInChI=1S/C22H22FNO2/c1-14(2)20-19(25-3)13-16(21(23)22(20)26-4)10-12-17-11-9-15-7-5-6-8-18(15)24-17/h5-14H,1-4H3/b12-10+
InChIKeyMUGIHCJGZCIYSA-ZRDIBKRKSA-N
XLogP5.68
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.42
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]quinoline?
The IUPAC name of 2-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]quinoline (CID 175586726) is 2-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]quinoline.
What is the SMILES notation for 2-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]quinoline?
The canonical SMILES for 2-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]quinoline is COc1cc(/C=C/c2ccc3ccccc3n2)c(F)c(OC)c1C(C)C.
What is the InChIKey of 2-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]quinoline?
The InChIKey is MUGIHCJGZCIYSA-ZRDIBKRKSA-N. The full InChI is InChI=1S/C22H22FNO2/c1-14(2)20-19(25-3)13-16(21(23)22(20)26-4)10-12-17-11-9-15-7-5-6-8-18(15)24-17/h5-14H,1-4H3/b12-10+.
What are the key properties of 2-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]quinoline?
2-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]quinoline has a molecular weight of 351.42 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-fluoro-3,5-dimethoxy-4-propan-2-ylphenyl)ethenyl]quinoline is sourced from PubChem (CID 175586726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).