[4-benzyl-2-(4-methoxyphenyl)-1,3-oxazol-5-yl] (4-fluorophenyl) carbonate

C24H18FNO5 — CID 53468773

IUPAC[4-benzyl-2-(4-methoxyphenyl)-1,3-oxazol-5-yl] (4-fluorophenyl) carbonate
SMILESCOc1ccc(-c2nc(Cc3ccccc3)c(OC(=O)Oc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C24H18FNO5/c1-28-19-11-7-17(8-12-19)22-26-21(15-16-5-3-2-4-6-16)23(30-22)31-24(27)29-20-13-9-18(25)10-14-20/h2-14H,15H2,1H3
InChIKeyZGCCUTJIKGZZAG-UHFFFAOYSA-N
MW419.41 g/mol
LogP5.66
Rot. Bonds6

About [4-benzyl-2-(4-methoxyphenyl)-1,3-oxazol-5-yl] (4-fluorophenyl) carbonate

[4-benzyl-2-(4-methoxyphenyl)-1,3-oxazol-5-yl] (4-fluorophenyl) carbonate (PubChem CID 53468773) has the molecular formula C24H18FNO5 and a molecular weight of 419.41 g/mol. Its IUPAC name is [4-benzyl-2-(4-methoxyphenyl)-1,3-oxazol-5-yl] (4-fluorophenyl) carbonate.

Molecular Properties

Compound Name[4-benzyl-2-(4-methoxyphenyl)-1,3-oxazol-5-yl] (4-fluorophenyl) carbonate
PubChem CID53468773
Molecular FormulaC24H18FNO5
Molecular Weight419.41 g/mol
Exact Mass419.12
IUPAC Name[4-benzyl-2-(4-methoxyphenyl)-1,3-oxazol-5-yl] (4-fluorophenyl) carbonate
SMILESCOc1ccc(-c2nc(Cc3ccccc3)c(OC(=O)Oc3ccc(F)cc3)o2)cc1
InChIInChI=1S/C24H18FNO5/c1-28-19-11-7-17(8-12-19)22-26-21(15-16-5-3-2-4-6-16)23(30-22)31-24(27)29-20-13-9-18(25)10-14-20/h2-14H,15H2,1H3
InChIKeyZGCCUTJIKGZZAG-UHFFFAOYSA-N
XLogP5.66
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.41
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-benzyl-2-(4-methoxyphenyl)-1,3-oxazol-5-yl] (4-fluorophenyl) carbonate?
The IUPAC name of [4-benzyl-2-(4-methoxyphenyl)-1,3-oxazol-5-yl] (4-fluorophenyl) carbonate (CID 53468773) is [4-benzyl-2-(4-methoxyphenyl)-1,3-oxazol-5-yl] (4-fluorophenyl) carbonate.
What is the SMILES notation for [4-benzyl-2-(4-methoxyphenyl)-1,3-oxazol-5-yl] (4-fluorophenyl) carbonate?
The canonical SMILES for [4-benzyl-2-(4-methoxyphenyl)-1,3-oxazol-5-yl] (4-fluorophenyl) carbonate is COc1ccc(-c2nc(Cc3ccccc3)c(OC(=O)Oc3ccc(F)cc3)o2)cc1.
What is the InChIKey of [4-benzyl-2-(4-methoxyphenyl)-1,3-oxazol-5-yl] (4-fluorophenyl) carbonate?
The InChIKey is ZGCCUTJIKGZZAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO5/c1-28-19-11-7-17(8-12-19)22-26-21(15-16-5-3-2-4-6-16)23(30-22)31-24(27)29-20-13-9-18(25)10-14-20/h2-14H,15H2,1H3.
What are the key properties of [4-benzyl-2-(4-methoxyphenyl)-1,3-oxazol-5-yl] (4-fluorophenyl) carbonate?
[4-benzyl-2-(4-methoxyphenyl)-1,3-oxazol-5-yl] (4-fluorophenyl) carbonate has a molecular weight of 419.41 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-benzyl-2-(4-methoxyphenyl)-1,3-oxazol-5-yl] (4-fluorophenyl) carbonate is sourced from PubChem (CID 53468773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).