ethyl 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetate

C28H26FN3O5 — CID 50924568

IUPACethyl 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc(-c3noc(C)c3NC(=O)OC(C)c3ccccc3F)cn2)cc1
InChIInChI=1S/C28H26FN3O5/c1-4-35-25(33)15-19-9-11-20(12-10-19)24-14-13-21(16-30-24)27-26(18(3)37-32-27)31-28(34)36-17(2)22-7-5-6-8-23(22)29/h5-14,16-17H,4,15H2,1-3H3,(H,31,34)
InChIKeyYYZBPFOEEWLFAA-UHFFFAOYSA-N
MW503.53 g/mol
LogP6.27
Rot. Bonds8

About ethyl 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetate

ethyl 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetate (PubChem CID 50924568) has the molecular formula C28H26FN3O5 and a molecular weight of 503.53 g/mol. Its IUPAC name is ethyl 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetate
PubChem CID50924568
Molecular FormulaC28H26FN3O5
Molecular Weight503.53 g/mol
Exact Mass503.19
IUPAC Nameethyl 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(-c2ccc(-c3noc(C)c3NC(=O)OC(C)c3ccccc3F)cn2)cc1
InChIInChI=1S/C28H26FN3O5/c1-4-35-25(33)15-19-9-11-20(12-10-19)24-14-13-21(16-30-24)27-26(18(3)37-32-27)31-28(34)36-17(2)22-7-5-6-8-23(22)29/h5-14,16-17H,4,15H2,1-3H3,(H,31,34)
InChIKeyYYZBPFOEEWLFAA-UHFFFAOYSA-N
XLogP6.27
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.53
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetate (CID 50924568) is ethyl 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2ccc(-c3noc(C)c3NC(=O)OC(C)c3ccccc3F)cn2)cc1.
What is the InChIKey of ethyl 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetate?
The InChIKey is YYZBPFOEEWLFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O5/c1-4-35-25(33)15-19-9-11-20(12-10-19)24-14-13-21(16-30-24)27-26(18(3)37-32-27)31-28(34)36-17(2)22-7-5-6-8-23(22)29/h5-14,16-17H,4,15H2,1-3H3,(H,31,34).
What are the key properties of ethyl 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetate?
ethyl 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetate has a molecular weight of 503.53 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetate is sourced from PubChem (CID 50924568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).