6,8-dichloro-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C22H18Cl2N2O5 — CID 108735482

About 6,8-dichloro-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

6,8-dichloro-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108735482) has the molecular formula C22H18Cl2N2O5 and a molecular weight of 461.30 g/mol. Its IUPAC name is 6,8-dichloro-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

• Compound Name: 6,8-dichloro-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
• PubChem CID: 108735482
• Molecular Formula: C22H18Cl2N2O5
• Molecular Weight: 461.30 g/mol
• Exact Mass: 460.06
• IUPAC Name: 6,8-dichloro-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
• SMILES: O=C1CC2(CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)Oc2c(Cl)cc(Cl)cc21
• InChI: InChI=1S/C22H18Cl2N2O5/c23-15-11-17-19(27)13-22(31-21(17)18(24)12-15)7-9-25(10-8-22)20(28)6-3-14-1-4-16(5-2-14)26(29)30/h1-6,11-12H,7-10,13H2/b6-3+
• InChIKey: NBXSOBWXAXAYLT-ZZXKWVIFSA-N
• XLogP: 4.94
• TPSA: 89.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.30
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The IUPAC name of 6,8-dichloro-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108735482) is 6,8-dichloro-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

What is the SMILES notation for 6,8-dichloro-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The canonical SMILES for 6,8-dichloro-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is O=C1CC2(CCN(C(=O)/C=C/c3ccc([N+](=O)[O-])cc3)CC2)Oc2c(Cl)cc(Cl)cc21.

What is the InChIKey of 6,8-dichloro-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?

The InChIKey is NBXSOBWXAXAYLT-ZZXKWVIFSA-N. The full InChI is InChI=1S/C22H18Cl2N2O5/c23-15-11-17-19(27)13-22(31-21(17)18(24)12-15)7-9-25(10-8-22)20(28)6-3-14-1-4-16(5-2-14)26(29)30/h1-6,11-12H,7-10,13H2/b6-3+.

What are the key properties of 6,8-dichloro-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?

6,8-dichloro-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 461.30 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dichloro-1'-[(E)-3-(4-nitrophenyl)prop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108735482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).