ethyl 2-[4-[5-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]acetate

C28H26FN3O5 — CID 68751944

About ethyl 2-[4-[5-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]acetate

ethyl 2-[4-[5-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]acetate (PubChem CID 68751944) has the molecular formula C28H26FN3O5 and a molecular weight of 503.53 g/mol. Its IUPAC name is ethyl 2-[4-[5-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[5-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]acetate
• PubChem CID: 68751944
• Molecular Formula: C28H26FN3O5
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.19
• IUPAC Name: ethyl 2-[4-[5-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(-c2ccc(-c3onc(C)c3N(C(=O)OCC)c3ccccc3F)cn2)cc1
• InChI: InChI=1S/C28H26FN3O5/c1-4-35-25(33)16-19-10-12-20(13-11-19)23-15-14-21(17-30-23)27-26(18(3)31-37-27)32(28(34)36-5-2)24-9-7-6-8-22(24)29/h6-15,17H,4-5,16H2,1-3H3
• InChIKey: GEPUVXQBDHOLKQ-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 94.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[5-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]acetate?

The IUPAC name of ethyl 2-[4-[5-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]acetate (CID 68751944) is ethyl 2-[4-[5-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[5-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]acetate?

The canonical SMILES for ethyl 2-[4-[5-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]acetate is CCOC(=O)Cc1ccc(-c2ccc(-c3onc(C)c3N(C(=O)OCC)c3ccccc3F)cn2)cc1.

What is the InChIKey of ethyl 2-[4-[5-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]acetate?

The InChIKey is GEPUVXQBDHOLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O5/c1-4-35-25(33)16-19-10-12-20(13-11-19)23-15-14-21(17-30-23)27-26(18(3)31-37-27)32(28(34)36-5-2)24-9-7-6-8-22(24)29/h6-15,17H,4-5,16H2,1-3H3.

What are the key properties of ethyl 2-[4-[5-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]acetate?

ethyl 2-[4-[5-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]acetate has a molecular weight of 503.53 g/mol, XLogP of 6.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[5-[4-(N-ethoxycarbonyl-2-fluoroanilino)-3-methyl-1,2-oxazol-5-yl]-2-pyridinyl]phenyl]acetate is sourced from PubChem (CID 68751944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).