[1-cyano-5-[4-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethyl]phenyl]pentyl] acetate

C24H26N2O4 — CID 19965633

IUPAC[1-cyano-5-[4-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethyl]phenyl]pentyl] acetate
SMILESCC(=O)OC(C#N)CCCCc1ccc(CCc2nc(-c3ccco3)oc2C)cc1
InChIInChI=1S/C24H26N2O4/c1-17-22(26-24(29-17)23-8-5-15-28-23)14-13-20-11-9-19(10-12-20)6-3-4-7-21(16-25)30-18(2)27/h5,8-12,15,21H,3-4,6-7,13-14H2,1-2H3
InChIKeySRJUANIYXSCKIO-UHFFFAOYSA-N
MW406.48 g/mol
LogP5.20
Rot. Bonds10

About [1-cyano-5-[4-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethyl]phenyl]pentyl] acetate

[1-cyano-5-[4-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethyl]phenyl]pentyl] acetate (PubChem CID 19965633) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is [1-cyano-5-[4-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethyl]phenyl]pentyl] acetate.

Molecular Properties

Compound Name[1-cyano-5-[4-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethyl]phenyl]pentyl] acetate
PubChem CID19965633
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name[1-cyano-5-[4-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethyl]phenyl]pentyl] acetate
SMILESCC(=O)OC(C#N)CCCCc1ccc(CCc2nc(-c3ccco3)oc2C)cc1
InChIInChI=1S/C24H26N2O4/c1-17-22(26-24(29-17)23-8-5-15-28-23)14-13-20-11-9-19(10-12-20)6-3-4-7-21(16-25)30-18(2)27/h5,8-12,15,21H,3-4,6-7,13-14H2,1-2H3
InChIKeySRJUANIYXSCKIO-UHFFFAOYSA-N
XLogP5.20
TPSA89.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.48
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-cyano-5-[4-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethyl]phenyl]pentyl] acetate?
The IUPAC name of [1-cyano-5-[4-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethyl]phenyl]pentyl] acetate (CID 19965633) is [1-cyano-5-[4-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethyl]phenyl]pentyl] acetate.
What is the SMILES notation for [1-cyano-5-[4-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethyl]phenyl]pentyl] acetate?
The canonical SMILES for [1-cyano-5-[4-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethyl]phenyl]pentyl] acetate is CC(=O)OC(C#N)CCCCc1ccc(CCc2nc(-c3ccco3)oc2C)cc1.
What is the InChIKey of [1-cyano-5-[4-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethyl]phenyl]pentyl] acetate?
The InChIKey is SRJUANIYXSCKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-17-22(26-24(29-17)23-8-5-15-28-23)14-13-20-11-9-19(10-12-20)6-3-4-7-21(16-25)30-18(2)27/h5,8-12,15,21H,3-4,6-7,13-14H2,1-2H3.
What are the key properties of [1-cyano-5-[4-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethyl]phenyl]pentyl] acetate?
[1-cyano-5-[4-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethyl]phenyl]pentyl] acetate has a molecular weight of 406.48 g/mol, XLogP of 5.20, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-cyano-5-[4-[2-[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]ethyl]phenyl]pentyl] acetate is sourced from PubChem (CID 19965633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).