(E)-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one

C28H23ClN2O3 — CID 108751139

About (E)-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one

(E)-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 108751139) has the molecular formula C28H23ClN2O3 and a molecular weight of 470.96 g/mol. Its IUPAC name is (E)-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
• PubChem CID: 108751139
• Molecular Formula: C28H23ClN2O3
• Molecular Weight: 470.96 g/mol
• Exact Mass: 470.14
• IUPAC Name: (E)-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(OCc2ccccc2)cc1)N1CCc2noc(-c3ccc(Cl)cc3)c2C1
• InChI: InChI=1S/C28H23ClN2O3/c29-23-11-9-22(10-12-23)28-25-18-31(17-16-26(25)30-34-28)27(32)15-8-20-6-13-24(14-7-20)33-19-21-4-2-1-3-5-21/h1-15H,16-19H2/b15-8+
• InChIKey: LNZPYSACBQWGFE-OVCLIPMQSA-N
• XLogP: 6.17
• TPSA: 55.57 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.96
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one (CID 108751139) is (E)-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(OCc2ccccc2)cc1)N1CCc2noc(-c3ccc(Cl)cc3)c2C1.

What is the InChIKey of (E)-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?

The InChIKey is LNZPYSACBQWGFE-OVCLIPMQSA-N. The full InChI is InChI=1S/C28H23ClN2O3/c29-23-11-9-22(10-12-23)28-25-18-31(17-16-26(25)30-34-28)27(32)15-8-20-6-13-24(14-7-20)33-19-21-4-2-1-3-5-21/h1-15H,16-19H2/b15-8+.

What are the key properties of (E)-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one?

(E)-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 470.96 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-(4-chlorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-3-(4-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 108751139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).