[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenyl] ethaneperoxoate

C29H27NO4 — CID 87645085

IUPAC[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenyl] ethaneperoxoate
SMILESCC(=O)OOc1cccc(CCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIInChI=1S/C29H27NO4/c1-22(31)33-34-27-16-8-10-23(20-27)11-9-19-30-21-26(17-18-28(30)32)29(24-12-4-2-5-13-24)25-14-6-3-7-15-25/h2-8,10,12-18,20-21,29H,9,11,19H2,1H3
InChIKeyKECRXPRRUHAMNK-UHFFFAOYSA-N
MW453.54 g/mol
LogP5.52
Rot. Bonds9

About [3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenyl] ethaneperoxoate

[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenyl] ethaneperoxoate (PubChem CID 87645085) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is [3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenyl] ethaneperoxoate.

Molecular Properties

Compound Name[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenyl] ethaneperoxoate
PubChem CID87645085
Molecular FormulaC29H27NO4
Molecular Weight453.54 g/mol
Exact Mass453.19
IUPAC Name[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenyl] ethaneperoxoate
SMILESCC(=O)OOc1cccc(CCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIInChI=1S/C29H27NO4/c1-22(31)33-34-27-16-8-10-23(20-27)11-9-19-30-21-26(17-18-28(30)32)29(24-12-4-2-5-13-24)25-14-6-3-7-15-25/h2-8,10,12-18,20-21,29H,9,11,19H2,1H3
InChIKeyKECRXPRRUHAMNK-UHFFFAOYSA-N
XLogP5.52
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.54
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid
CID 68536375
(2S)-2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]propanoic acid
CID 59145329
ethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate
CID 59145226
2-[2-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid
CID 68538841
2-[3-[3-[5-[bis(4-methoxyphenyl)methyl]-2-oxo-1-pyridinyl]propoxy]phenoxy]acetic acid
CID 59145184
ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]acetate
CID 91023567
2-(5-benzhydryl-2-oxo-1-pyridinyl)acetaldehyde;3-[3-(methylaminomethyl)phenoxy]prop-1-en-2-ol
CID 143692652
2-[3-[3-[2-oxo-5-(2-phenoxyphenyl)-1-pyridinyl]propyl]phenoxy]acetic acid
CID 59145241
2-[3-[6-[(5-benzhydryl-2-oxo-1-pyridinyl)methyl]-2-pyridinyl]phenoxy]acetic acid
CID 59145340
6-benzhydryl-2-[4-[3-(2-cyclobutylidene-2-hydroxyethoxy)phenyl]butyl]pyridazin-3-one
CID 143692726
ethyl 2-[3-[3-(3-benzhydryl-6-oxo-4,5-dihydropyridazin-1-yl)propyl]phenoxy]acetate
CID 91141404
2-[3-[3-(5-benzhydryl-2-oxopiperidin-1-yl)propyl]phenoxy]butanoic acid
CID 68536577

Frequently Asked Questions

What is the IUPAC name of [3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenyl] ethaneperoxoate?
The IUPAC name of [3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenyl] ethaneperoxoate (CID 87645085) is [3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenyl] ethaneperoxoate.
What is the SMILES notation for [3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenyl] ethaneperoxoate?
The canonical SMILES for [3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenyl] ethaneperoxoate is CC(=O)OOc1cccc(CCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1.
What is the InChIKey of [3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenyl] ethaneperoxoate?
The InChIKey is KECRXPRRUHAMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO4/c1-22(31)33-34-27-16-8-10-23(20-27)11-9-19-30-21-26(17-18-28(30)32)29(24-12-4-2-5-13-24)25-14-6-3-7-15-25/h2-8,10,12-18,20-21,29H,9,11,19H2,1H3.
What are the key properties of [3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenyl] ethaneperoxoate?
[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenyl] ethaneperoxoate has a molecular weight of 453.54 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenyl] ethaneperoxoate is sourced from PubChem (CID 87645085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).