5-[(2-fluorophenyl)methylamino]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

C22H20FN3O4 — CID 18880328

IUPAC5-[(2-fluorophenyl)methylamino]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1cc(/C=C/c2nc(C#N)c(NCc3ccccc3F)o2)cc(OC)c1OC
InChIInChI=1S/C22H20FN3O4/c1-27-18-10-14(11-19(28-2)21(18)29-3)8-9-20-26-17(12-24)22(30-20)25-13-15-6-4-5-7-16(15)23/h4-11,25H,13H2,1-3H3/b9-8+
InChIKeyBBCRPIKIXSVSKB-CMDGGOBGSA-N
MW409.42 g/mol
LogP4.49
Rot. Bonds8

About 5-[(2-fluorophenyl)methylamino]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile

5-[(2-fluorophenyl)methylamino]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (PubChem CID 18880328) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is 5-[(2-fluorophenyl)methylamino]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(2-fluorophenyl)methylamino]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
PubChem CID18880328
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC Name5-[(2-fluorophenyl)methylamino]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile
SMILESCOc1cc(/C=C/c2nc(C#N)c(NCc3ccccc3F)o2)cc(OC)c1OC
InChIInChI=1S/C22H20FN3O4/c1-27-18-10-14(11-19(28-2)21(18)29-3)8-9-20-26-17(12-24)22(30-20)25-13-15-6-4-5-7-16(15)23/h4-11,25H,13H2,1-3H3/b9-8+
InChIKeyBBCRPIKIXSVSKB-CMDGGOBGSA-N
XLogP4.49
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorophenyl)methylamino]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[(2-fluorophenyl)methylamino]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile (CID 18880328) is 5-[(2-fluorophenyl)methylamino]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[(2-fluorophenyl)methylamino]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[(2-fluorophenyl)methylamino]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is COc1cc(/C=C/c2nc(C#N)c(NCc3ccccc3F)o2)cc(OC)c1OC.
What is the InChIKey of 5-[(2-fluorophenyl)methylamino]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is BBCRPIKIXSVSKB-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H20FN3O4/c1-27-18-10-14(11-19(28-2)21(18)29-3)8-9-20-26-17(12-24)22(30-20)25-13-15-6-4-5-7-16(15)23/h4-11,25H,13H2,1-3H3/b9-8+.
What are the key properties of 5-[(2-fluorophenyl)methylamino]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile?
5-[(2-fluorophenyl)methylamino]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 409.42 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-fluorophenyl)methylamino]-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 18880328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).