oxalic acid;5-[(2-phenoxyethylamino)methyl]-2,2-diphenylcyclopentan-1-one

C28H29NO6 — CID 56946574

IUPACoxalic acid;5-[(2-phenoxyethylamino)methyl]-2,2-diphenylcyclopentan-1-one
SMILESO=C(O)C(=O)O.O=C1C(CNCCOc2ccccc2)CCC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27NO2.C2H2O4/c28-25-21(20-27-18-19-29-24-14-8-3-9-15-24)16-17-26(25,22-10-4-1-5-11-22)23-12-6-2-7-13-23;3-1(4)2(5)6/h1-15,21,27H,16-20H2;(H,3,4)(H,5,6)
InChIKeyCFZKQWGVQRAOPG-UHFFFAOYSA-N
MW475.54 g/mol
LogP3.78
Rot. Bonds8

About oxalic acid;5-[(2-phenoxyethylamino)methyl]-2,2-diphenylcyclopentan-1-one

oxalic acid;5-[(2-phenoxyethylamino)methyl]-2,2-diphenylcyclopentan-1-one (PubChem CID 56946574) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is oxalic acid;5-[(2-phenoxyethylamino)methyl]-2,2-diphenylcyclopentan-1-one.

Molecular Properties

Compound Nameoxalic acid;5-[(2-phenoxyethylamino)methyl]-2,2-diphenylcyclopentan-1-one
PubChem CID56946574
Molecular FormulaC28H29NO6
Molecular Weight475.54 g/mol
Exact Mass475.20
IUPAC Nameoxalic acid;5-[(2-phenoxyethylamino)methyl]-2,2-diphenylcyclopentan-1-one
SMILESO=C(O)C(=O)O.O=C1C(CNCCOc2ccccc2)CCC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27NO2.C2H2O4/c28-25-21(20-27-18-19-29-24-14-8-3-9-15-24)16-17-26(25,22-10-4-1-5-11-22)23-12-6-2-7-13-23;3-1(4)2(5)6/h1-15,21,27H,16-20H2;(H,3,4)(H,5,6)
InChIKeyCFZKQWGVQRAOPG-UHFFFAOYSA-N
XLogP3.78
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;5-[(2-phenoxyethylamino)methyl]-2,2-diphenylcyclopentan-1-one?
The IUPAC name of oxalic acid;5-[(2-phenoxyethylamino)methyl]-2,2-diphenylcyclopentan-1-one (CID 56946574) is oxalic acid;5-[(2-phenoxyethylamino)methyl]-2,2-diphenylcyclopentan-1-one.
What is the SMILES notation for oxalic acid;5-[(2-phenoxyethylamino)methyl]-2,2-diphenylcyclopentan-1-one?
The canonical SMILES for oxalic acid;5-[(2-phenoxyethylamino)methyl]-2,2-diphenylcyclopentan-1-one is O=C(O)C(=O)O.O=C1C(CNCCOc2ccccc2)CCC1(c1ccccc1)c1ccccc1.
What is the InChIKey of oxalic acid;5-[(2-phenoxyethylamino)methyl]-2,2-diphenylcyclopentan-1-one?
The InChIKey is CFZKQWGVQRAOPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2.C2H2O4/c28-25-21(20-27-18-19-29-24-14-8-3-9-15-24)16-17-26(25,22-10-4-1-5-11-22)23-12-6-2-7-13-23;3-1(4)2(5)6/h1-15,21,27H,16-20H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;5-[(2-phenoxyethylamino)methyl]-2,2-diphenylcyclopentan-1-one?
oxalic acid;5-[(2-phenoxyethylamino)methyl]-2,2-diphenylcyclopentan-1-one has a molecular weight of 475.54 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;5-[(2-phenoxyethylamino)methyl]-2,2-diphenylcyclopentan-1-one is sourced from PubChem (CID 56946574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).