oxalic acid;oxan-4-yl 2-(4-benzhydrylidenepiperidin-1-yl)acetate

C27H31NO7 — CID 10184383

IUPACoxalic acid;oxan-4-yl 2-(4-benzhydrylidenepiperidin-1-yl)acetate
SMILESO=C(CN1CCC(=C(c2ccccc2)c2ccccc2)CC1)OC1CCOCC1.O=C(O)C(=O)O
InChIInChI=1S/C25H29NO3.C2H2O4/c27-24(29-23-13-17-28-18-14-23)19-26-15-11-22(12-16-26)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21;3-1(4)2(5)6/h1-10,23H,11-19H2;(H,3,4)(H,5,6)
InChIKeyNOBXZATWPRKRMV-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.46
Rot. Bonds5

About oxalic acid;oxan-4-yl 2-(4-benzhydrylidenepiperidin-1-yl)acetate

oxalic acid;oxan-4-yl 2-(4-benzhydrylidenepiperidin-1-yl)acetate (PubChem CID 10184383) has the molecular formula C27H31NO7 and a molecular weight of 481.55 g/mol. Its IUPAC name is oxalic acid;oxan-4-yl 2-(4-benzhydrylidenepiperidin-1-yl)acetate.

Molecular Properties

Compound Nameoxalic acid;oxan-4-yl 2-(4-benzhydrylidenepiperidin-1-yl)acetate
PubChem CID10184383
Molecular FormulaC27H31NO7
Molecular Weight481.55 g/mol
Exact Mass481.21
IUPAC Nameoxalic acid;oxan-4-yl 2-(4-benzhydrylidenepiperidin-1-yl)acetate
SMILESO=C(CN1CCC(=C(c2ccccc2)c2ccccc2)CC1)OC1CCOCC1.O=C(O)C(=O)O
InChIInChI=1S/C25H29NO3.C2H2O4/c27-24(29-23-13-17-28-18-14-23)19-26-15-11-22(12-16-26)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21;3-1(4)2(5)6/h1-10,23H,11-19H2;(H,3,4)(H,5,6)
InChIKeyNOBXZATWPRKRMV-UHFFFAOYSA-N
XLogP3.46
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;oxan-4-yl 2-(4-benzhydrylidenepiperidin-1-yl)acetate?
The IUPAC name of oxalic acid;oxan-4-yl 2-(4-benzhydrylidenepiperidin-1-yl)acetate (CID 10184383) is oxalic acid;oxan-4-yl 2-(4-benzhydrylidenepiperidin-1-yl)acetate.
What is the SMILES notation for oxalic acid;oxan-4-yl 2-(4-benzhydrylidenepiperidin-1-yl)acetate?
The canonical SMILES for oxalic acid;oxan-4-yl 2-(4-benzhydrylidenepiperidin-1-yl)acetate is O=C(CN1CCC(=C(c2ccccc2)c2ccccc2)CC1)OC1CCOCC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;oxan-4-yl 2-(4-benzhydrylidenepiperidin-1-yl)acetate?
The InChIKey is NOBXZATWPRKRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3.C2H2O4/c27-24(29-23-13-17-28-18-14-23)19-26-15-11-22(12-16-26)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21;3-1(4)2(5)6/h1-10,23H,11-19H2;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;oxan-4-yl 2-(4-benzhydrylidenepiperidin-1-yl)acetate?
oxalic acid;oxan-4-yl 2-(4-benzhydrylidenepiperidin-1-yl)acetate has a molecular weight of 481.55 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;oxan-4-yl 2-(4-benzhydrylidenepiperidin-1-yl)acetate is sourced from PubChem (CID 10184383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).