(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]prop-2-en-1-one

C28H31FN2O4 — CID 55971143

About (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]prop-2-en-1-one

(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 55971143) has the molecular formula C28H31FN2O4 and a molecular weight of 478.56 g/mol. Its IUPAC name is (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 55971143
• Molecular Formula: C28H31FN2O4
• Molecular Weight: 478.56 g/mol
• Exact Mass: 478.23
• IUPAC Name: (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]prop-2-en-1-one
• SMILES: COc1cc(/C=C/C(=O)N2CCC(Cc3cccc(F)c3)CC2)ccc1OCc1c(C)noc1C
• InChI: InChI=1S/C28H31FN2O4/c1-19-25(20(2)35-30-19)18-34-26-9-7-21(17-27(26)33-3)8-10-28(32)31-13-11-22(12-14-31)15-23-5-4-6-24(29)16-23/h4-10,16-17,22H,11-15,18H2,1-3H3/b10-8+
• InChIKey: RLPXWXMQPJCLLY-CSKARUKUSA-N
• XLogP: 5.51
• TPSA: 64.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.56
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]prop-2-en-1-one (CID 55971143) is (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]prop-2-en-1-one is COc1cc(/C=C/C(=O)N2CCC(Cc3cccc(F)c3)CC2)ccc1OCc1c(C)noc1C.

What is the InChIKey of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is RLPXWXMQPJCLLY-CSKARUKUSA-N. The full InChI is InChI=1S/C28H31FN2O4/c1-19-25(20(2)35-30-19)18-34-26-9-7-21(17-27(26)33-3)8-10-28(32)31-13-11-22(12-14-31)15-23-5-4-6-24(29)16-23/h4-10,16-17,22H,11-15,18H2,1-3H3/b10-8+.

What are the key properties of (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]prop-2-en-1-one?

(E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 478.56 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-1-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 55971143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).