ethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate

C32H33NO4 — CID 59145226

IUPACethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(CCCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIInChI=1S/C32H33NO4/c1-2-36-31(35)24-37-29-18-11-13-25(22-29)12-9-10-21-33-23-28(19-20-30(33)34)32(26-14-5-3-6-15-26)27-16-7-4-8-17-27/h3-8,11,13-20,22-23,32H,2,9-10,12,21,24H2,1H3
InChIKeyWJJJMXXYXGOPHS-UHFFFAOYSA-N
MW495.62 g/mol
LogP5.99
Rot. Bonds12

About ethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate

ethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate (PubChem CID 59145226) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is ethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate
PubChem CID59145226
Molecular FormulaC32H33NO4
Molecular Weight495.62 g/mol
Exact Mass495.24
IUPAC Nameethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(CCCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIInChI=1S/C32H33NO4/c1-2-36-31(35)24-37-29-18-11-13-25(22-29)12-9-10-21-33-23-28(19-20-30(33)34)32(26-14-5-3-6-15-26)27-16-7-4-8-17-27/h3-8,11,13-20,22-23,32H,2,9-10,12,21,24H2,1H3
InChIKeyWJJJMXXYXGOPHS-UHFFFAOYSA-N
XLogP5.99
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]acetate
CID 91023567
(2S)-2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]propanoic acid
CID 59145329
(2S)-2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid
CID 68536375
[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenyl] ethaneperoxoate
CID 87645085
ethyl 2-[3-[3-(3-benzhydryl-6-oxo-4,5-dihydropyridazin-1-yl)propyl]phenoxy]acetate
CID 91141404
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]propanoate
CID 68536298
ethyl 2-[3-(4-methylsulfonyloxybutyl)phenoxy]acetate
CID 91385390
2-(5-benzhydryl-2-oxo-1-pyridinyl)acetaldehyde;3-[3-(methylaminomethyl)phenoxy]prop-1-en-2-ol
CID 143692652
ethyl 2-[3-[3-[3,3-diphenylpropyl(thiophene-3-carbonyl)amino]propyl]phenoxy]acetate
CID 91111483
2-[3-[3-[2-oxo-5-(2-phenoxyphenyl)-1-pyridinyl]propyl]phenoxy]acetic acid
CID 59145241
ethyl 2-[3-(2-oxopropyl)phenoxy]acetate
CID 59846798

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate (CID 59145226) is ethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate is CCOC(=O)COc1cccc(CCCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1.
What is the InChIKey of ethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate?
The InChIKey is WJJJMXXYXGOPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4/c1-2-36-31(35)24-37-29-18-11-13-25(22-29)12-9-10-21-33-23-28(19-20-30(33)34)32(26-14-5-3-6-15-26)27-16-7-4-8-17-27/h3-8,11,13-20,22-23,32H,2,9-10,12,21,24H2,1H3.
What are the key properties of ethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate?
ethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate has a molecular weight of 495.62 g/mol, XLogP of 5.99, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate is sourced from PubChem (CID 59145226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).