(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C25H25NO6 — CID 18269190

IUPAC(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OC(C(=O)N3CCCCC3)c3ccccc3)ccc12
InChIInChI=1S/C25H25NO6/c1-17-14-22(27)31-21-15-19(10-11-20(17)21)30-16-23(28)32-24(18-8-4-2-5-9-18)25(29)26-12-6-3-7-13-26/h2,4-5,8-11,14-15,24H,3,6-7,12-13,16H2,1H3
InChIKeyMLXOSVLOQSFIQA-UHFFFAOYSA-N
MW435.48 g/mol
LogP3.78
Rot. Bonds6

About (2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 18269190) has the molecular formula C25H25NO6 and a molecular weight of 435.48 g/mol. Its IUPAC name is (2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID18269190
Molecular FormulaC25H25NO6
Molecular Weight435.48 g/mol
Exact Mass435.17
IUPAC Name(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCc1cc(=O)oc2cc(OCC(=O)OC(C(=O)N3CCCCC3)c3ccccc3)ccc12
InChIInChI=1S/C25H25NO6/c1-17-14-22(27)31-21-15-19(10-11-20(17)21)30-16-23(28)32-24(18-8-4-2-5-9-18)25(29)26-12-6-3-7-13-26/h2,4-5,8-11,14-15,24H,3,6-7,12-13,16H2,1H3
InChIKeyMLXOSVLOQSFIQA-UHFFFAOYSA-N
XLogP3.78
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-2-(1H-indol-3-yl)-2-oxo-1-phenylethyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2450529
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
[(2S)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844211
(2R)-2-(4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetic acid
CID 855004
[(2R)-1-amino-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7844178
(4-phenylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7909541
[1-(benzylamino)-1-oxobutan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 24557428
2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 3782124
(2-hydroxyimino-2-phenylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 3132124
benzyl 4-[(2S)-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoyl]-1,4-diazepane-1-carboxylate
CID 6723225
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2445277
4-methyl-7-(2-oxo-1,2-diphenylethoxy)chromen-2-one
CID 2955979

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of (2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 18269190) is (2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for (2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for (2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is Cc1cc(=O)oc2cc(OCC(=O)OC(C(=O)N3CCCCC3)c3ccccc3)ccc12.
What is the InChIKey of (2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is MLXOSVLOQSFIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO6/c1-17-14-22(27)31-21-15-19(10-11-20(17)21)30-16-23(28)32-24(18-8-4-2-5-9-18)25(29)26-12-6-3-7-13-26/h2,4-5,8-11,14-15,24H,3,6-7,12-13,16H2,1H3.
What are the key properties of (2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
(2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 435.48 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1-phenyl-2-piperidin-1-ylethyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 18269190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).