1'-[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

C29H27NO4 — CID 108757601

IUPAC1'-[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc(/C=C(/C(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)c2ccccc2)cc1
InChIInChI=1S/C29H27NO4/c1-33-23-13-11-21(12-14-23)19-25(22-7-3-2-4-8-22)28(32)30-17-15-29(16-18-30)20-26(31)24-9-5-6-10-27(24)34-29/h2-14,19H,15-18,20H2,1H3/b25-19+
InChIKeyTXTHHCOTVYLXOC-NCELDCMTSA-N
MW453.54 g/mol
LogP5.26
Rot. Bonds4

About 1'-[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one

1'-[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (PubChem CID 108757601) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is 1'-[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.

Molecular Properties

Compound Name1'-[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
PubChem CID108757601
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name1'-[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
SMILESCOc1ccc(/C=C(/C(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)c2ccccc2)cc1
InChIInChI=1S/C29H27NO4/c1-33-23-13-11-21(12-14-23)19-25(22-7-3-2-4-8-22)28(32)30-17-15-29(16-18-30)20-26(31)24-9-5-6-10-27(24)34-29/h2-14,19H,15-18,20H2,1H3/b25-19+
InChIKeyTXTHHCOTVYLXOC-NCELDCMTSA-N
XLogP5.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1'-[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The IUPAC name of 1'-[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one (CID 108757601) is 1'-[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one.
What is the SMILES notation for 1'-[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The canonical SMILES for 1'-[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is COc1ccc(/C=C(/C(=O)N2CCC3(CC2)CC(=O)c2ccccc2O3)c2ccccc2)cc1.
What is the InChIKey of 1'-[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
The InChIKey is TXTHHCOTVYLXOC-NCELDCMTSA-N. The full InChI is InChI=1S/C29H27NO4/c1-33-23-13-11-21(12-14-23)19-25(22-7-3-2-4-8-22)28(32)30-17-15-29(16-18-30)20-26(31)24-9-5-6-10-27(24)34-29/h2-14,19H,15-18,20H2,1H3/b25-19+.
What are the key properties of 1'-[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one?
1'-[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one has a molecular weight of 453.54 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]spiro[3H-chromene-2,4'-piperidine]-4-one is sourced from PubChem (CID 108757601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).