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

C31H31NO4S — CID 91023567

IUPACethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(SCCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIInChI=1S/C31H31NO4S/c1-2-35-30(34)23-36-27-15-9-16-28(21-27)37-20-10-19-32-22-26(17-18-29(32)33)31(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-9,11-18,21-22,31H,2,10,19-20,23H2,1H3
InChIKeyHVRYRXCJZXTODI-UHFFFAOYSA-N
MW513.66 g/mol
LogP6.15
Rot. Bonds12

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

ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]acetate (PubChem CID 91023567) has the molecular formula C31H31NO4S and a molecular weight of 513.66 g/mol. Its IUPAC name is ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]acetate
PubChem CID91023567
Molecular FormulaC31H31NO4S
Molecular Weight513.66 g/mol
Exact Mass513.20
IUPAC Nameethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]acetate
SMILESCCOC(=O)COc1cccc(SCCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIInChI=1S/C31H31NO4S/c1-2-35-30(34)23-36-27-15-9-16-28(21-27)37-20-10-19-32-22-26(17-18-29(32)33)31(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-9,11-18,21-22,31H,2,10,19-20,23H2,1H3
InChIKeyHVRYRXCJZXTODI-UHFFFAOYSA-N
XLogP6.15
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.66
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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]propanoate
CID 68536298
ethyl 2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]acetate
CID 59145226
2-[3-[3-[5-[bis(4-methoxyphenyl)methyl]-2-oxo-1-pyridinyl]propoxy]phenoxy]acetic acid
CID 59145184
(2S)-2-[3-[4-(5-benzhydryl-2-oxo-1-pyridinyl)butyl]phenoxy]propanoic acid
CID 59145329
ethyl 4-[3-[2-(3-benzhydryl-6-oxopyridazin-1-yl)ethoxy]phenoxy]butanoate
CID 68535459
(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-[6-[(5-benzhydryl-2-oxo-1-pyridinyl)methyl]-2-pyridinyl]phenoxy]acetic acid
CID 59145340
2-(5-benzhydryl-2-oxo-1-pyridinyl)acetaldehyde;3-[3-(methylaminomethyl)phenoxy]prop-1-en-2-ol
CID 143692652
2-[2-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid
CID 68538841
[[3-(2-ethoxy-2-oxoethoxy)phenyl]-hydroxymethyl]-hydroxy-oxophosphanium
CID 154463591

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]acetate (CID 91023567) is ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]acetate is CCOC(=O)COc1cccc(SCCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1.
What is the InChIKey of ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]acetate?
The InChIKey is HVRYRXCJZXTODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31NO4S/c1-2-35-30(34)23-36-27-15-9-16-28(21-27)37-20-10-19-32-22-26(17-18-29(32)33)31(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-9,11-18,21-22,31H,2,10,19-20,23H2,1H3.
What are the key properties of ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]acetate?
ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]acetate has a molecular weight of 513.66 g/mol, XLogP of 6.15, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]acetate is sourced from PubChem (CID 91023567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).