2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pent-4-enyl]phenoxy]acetic acid

C28H25NO4 — CID 14971781

IUPAC2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pent-4-enyl]phenoxy]acetic acid
SMILESC=CCC(Cc1cccc(OCC(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C28H25NO4/c1-2-10-23(17-20-11-9-16-24(18-20)32-19-25(30)31)28-29-26(21-12-5-3-6-13-21)27(33-28)22-14-7-4-8-15-22/h2-9,11-16,18,23H,1,10,17,19H2,(H,30,31)
InChIKeyCMNLOAUYHHYCHS-UHFFFAOYSA-N
MW439.51 g/mol
LogP6.37
Rot. Bonds10

About 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pent-4-enyl]phenoxy]acetic acid

2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pent-4-enyl]phenoxy]acetic acid (PubChem CID 14971781) has the molecular formula C28H25NO4 and a molecular weight of 439.51 g/mol. Its IUPAC name is 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pent-4-enyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pent-4-enyl]phenoxy]acetic acid
PubChem CID14971781
Molecular FormulaC28H25NO4
Molecular Weight439.51 g/mol
Exact Mass439.18
IUPAC Name2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pent-4-enyl]phenoxy]acetic acid
SMILESC=CCC(Cc1cccc(OCC(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C28H25NO4/c1-2-10-23(17-20-11-9-16-24(18-20)32-19-25(30)31)28-29-26(21-12-5-3-6-13-21)27(33-28)22-14-7-4-8-15-22/h2-9,11-16,18,23H,1,10,17,19H2,(H,30,31)
InChIKeyCMNLOAUYHHYCHS-UHFFFAOYSA-N
XLogP6.37
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.51
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pent-4-enyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pent-4-enyl]phenoxy]acetic acid (CID 14971781) is 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pent-4-enyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pent-4-enyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pent-4-enyl]phenoxy]acetic acid is C=CCC(Cc1cccc(OCC(=O)O)c1)c1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pent-4-enyl]phenoxy]acetic acid?
The InChIKey is CMNLOAUYHHYCHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO4/c1-2-10-23(17-20-11-9-16-24(18-20)32-19-25(30)31)28-29-26(21-12-5-3-6-13-21)27(33-28)22-14-7-4-8-15-22/h2-9,11-16,18,23H,1,10,17,19H2,(H,30,31).
What are the key properties of 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pent-4-enyl]phenoxy]acetic acid?
2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pent-4-enyl]phenoxy]acetic acid has a molecular weight of 439.51 g/mol, XLogP of 6.37, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pent-4-enyl]phenoxy]acetic acid is sourced from PubChem (CID 14971781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).