3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid

C29H27NO4 — CID 66932571

About 3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid

3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid (PubChem CID 66932571) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
• PubChem CID: 66932571
• Molecular Formula: C29H27NO4
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.19
• IUPAC Name: 3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid
• SMILES: O=C(O)C=Cc1ccc2c(c1)C(=O)CC1(CCN(Cc3ccc(-c4ccccc4)cc3)CC1)O2
• InChI: InChI=1S/C29H27NO4/c31-26-19-29(34-27-12-8-21(18-25(26)27)9-13-28(32)33)14-16-30(17-15-29)20-22-6-10-24(11-7-22)23-4-2-1-3-5-23/h1-13,18H,14-17,19-20H2,(H,32,33)
• InChIKey: XDKNCQVJOCRZBP-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
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 3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid?

The IUPAC name of 3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid (CID 66932571) is 3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid.

What is the SMILES notation for 3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid?

The canonical SMILES for 3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc2c(c1)C(=O)CC1(CCN(Cc3ccc(-c4ccccc4)cc3)CC1)O2.

What is the InChIKey of 3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid?

The InChIKey is XDKNCQVJOCRZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c31-26-19-29(34-27-12-8-21(18-25(26)27)9-13-28(32)33)14-16-30(17-15-29)20-22-6-10-24(11-7-22)23-4-2-1-3-5-23/h1-13,18H,14-17,19-20H2,(H,32,33).

What are the key properties of 3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid?

3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid has a molecular weight of 453.54 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-oxo-1'-[(4-phenylphenyl)methyl]spiro[3H-chromene-2,4'-piperidine]-6-yl]prop-2-enoic acid is sourced from PubChem (CID 66932571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).