methyl 3-[[6-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carbonyl]amino]propanoate

C28H28FN3O5 — CID 71017730

About methyl 3-[[6-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carbonyl]amino]propanoate

methyl 3-[[6-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carbonyl]amino]propanoate (PubChem CID 71017730) has the molecular formula C28H28FN3O5 and a molecular weight of 505.55 g/mol. Its IUPAC name is methyl 3-[[6-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carbonyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[6-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carbonyl]amino]propanoate
• PubChem CID: 71017730
• Molecular Formula: C28H28FN3O5
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.20
• IUPAC Name: methyl 3-[[6-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carbonyl]amino]propanoate
• SMILES: COCc1cc(-c2nc(C3=CC(F)C(C(=O)NCCC(=O)OC)C=C3)no2)ccc1-c1ccccc1C
• InChI: InChI=1S/C28H28FN3O5/c1-17-6-4-5-7-21(17)22-10-9-19(14-20(22)16-35-2)28-31-26(32-37-28)18-8-11-23(24(29)15-18)27(34)30-13-12-25(33)36-3/h4-11,14-15,23-24H,12-13,16H2,1-3H3,(H,30,34)
• InChIKey: GCSFFCAWSIJHEP-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 103.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carbonyl]amino]propanoate?

The IUPAC name of methyl 3-[[6-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carbonyl]amino]propanoate (CID 71017730) is methyl 3-[[6-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carbonyl]amino]propanoate.

What is the SMILES notation for methyl 3-[[6-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carbonyl]amino]propanoate?

The canonical SMILES for methyl 3-[[6-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carbonyl]amino]propanoate is COCc1cc(-c2nc(C3=CC(F)C(C(=O)NCCC(=O)OC)C=C3)no2)ccc1-c1ccccc1C.

What is the InChIKey of methyl 3-[[6-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carbonyl]amino]propanoate?

The InChIKey is GCSFFCAWSIJHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O5/c1-17-6-4-5-7-21(17)22-10-9-19(14-20(22)16-35-2)28-31-26(32-37-28)18-8-11-23(24(29)15-18)27(34)30-13-12-25(33)36-3/h4-11,14-15,23-24H,12-13,16H2,1-3H3,(H,30,34).

What are the key properties of methyl 3-[[6-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carbonyl]amino]propanoate?

methyl 3-[[6-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carbonyl]amino]propanoate has a molecular weight of 505.55 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[6-fluoro-4-[5-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]cyclohexa-2,4-diene-1-carbonyl]amino]propanoate is sourced from PubChem (CID 71017730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).