(E)-3-(4-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one

C20H22ClNO2 — CID 51349806

About (E)-3-(4-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one

(E)-3-(4-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one (PubChem CID 51349806) has the molecular formula C20H22ClNO2 and a molecular weight of 343.85 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-3-(4-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one
• PubChem CID: 51349806
• Molecular Formula: C20H22ClNO2
• Molecular Weight: 343.85 g/mol
• Exact Mass: 343.13
• IUPAC Name: (E)-3-(4-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one
• SMILES: CC1(C)[C@@H]2CC[C@@H](C2)C12CC(C(=O)/C=C/c1ccc(Cl)cc1)=NO2
• InChI: InChI=1S/C20H22ClNO2/c1-19(2)14-6-7-15(11-14)20(19)12-17(22-24-20)18(23)10-5-13-3-8-16(21)9-4-13/h3-5,8-10,14-15H,6-7,11-12H2,1-2H3/b10-5+/t14-,15+,20?/m1/s1
• InChIKey: GLLKSPIVWOOXPH-BIYJNRKCSA-N
• XLogP: 4.89
• TPSA: 38.66 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	343.85
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one?

The IUPAC name of (E)-3-(4-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one (CID 51349806) is (E)-3-(4-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one.

What is the SMILES notation for (E)-3-(4-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one?

The canonical SMILES for (E)-3-(4-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one is CC1(C)[C@@H]2CC[C@@H](C2)C12CC(C(=O)/C=C/c1ccc(Cl)cc1)=NO2.

What is the InChIKey of (E)-3-(4-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one?

The InChIKey is GLLKSPIVWOOXPH-BIYJNRKCSA-N. The full InChI is InChI=1S/C20H22ClNO2/c1-19(2)14-6-7-15(11-14)20(19)12-17(22-24-20)18(23)10-5-13-3-8-16(21)9-4-13/h3-5,8-10,14-15H,6-7,11-12H2,1-2H3/b10-5+/t14-,15+,20?/m1/s1.

What are the key properties of (E)-3-(4-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one?

(E)-3-(4-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one has a molecular weight of 343.85 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(4-chlorophenyl)-1-[(1'R,4'S)-2',2'-dimethylspiro[4H-1,2-oxazole-5,3'-bicyclo[2.2.1]heptane]-3-yl]prop-2-en-1-one is sourced from PubChem (CID 51349806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).