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

C32H33NO4S — CID 68536298

IUPACethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cccc(SCCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIInChI=1S/C32H33NO4S/c1-3-36-32(35)24(2)37-28-16-10-17-29(22-28)38-21-11-20-33-23-27(18-19-30(33)34)31(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-10,12-19,22-24,31H,3,11,20-21H2,1-2H3
InChIKeyPVMJJWPRYWKVDQ-UHFFFAOYSA-N
MW527.69 g/mol
LogP6.54
Rot. Bonds12

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

ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]propanoate (PubChem CID 68536298) has the molecular formula C32H33NO4S and a molecular weight of 527.69 g/mol. Its IUPAC name is ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]propanoate
PubChem CID68536298
Molecular FormulaC32H33NO4S
Molecular Weight527.69 g/mol
Exact Mass527.21
IUPAC Nameethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cccc(SCCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1
InChIInChI=1S/C32H33NO4S/c1-3-36-32(35)24(2)37-28-16-10-17-29(22-28)38-21-11-20-33-23-27(18-19-30(33)34)31(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-10,12-19,22-24,31H,3,11,20-21H2,1-2H3
InChIKeyPVMJJWPRYWKVDQ-UHFFFAOYSA-N
XLogP6.54
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.69
LogP ≤ 56.54
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]acetate
CID 91023567
(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
(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
2-[3-[3-[5-[bis(4-methoxyphenyl)methyl]-2-oxo-1-pyridinyl]propoxy]phenoxy]acetic acid
CID 59145184
2-(5-benzhydryl-2-oxo-1-pyridinyl)ethylcarbamic acid
CID 68535264
2-[2-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propyl]phenoxy]butanoic acid
CID 68538841
ethyl 4-[3-[2-(3-benzhydryl-6-oxopyridazin-1-yl)ethoxy]phenoxy]butanoate
CID 68535459
4-(2-phenoxypropanoyloxy)butyl 2-phenoxypropanoate
CID 58999269
2-[4-(1-ethoxy-1-oxopropan-2-yl)oxyphenoxy]propanoic acid
CID 90478258
1-hexyl-5-propan-2-ylpyridin-2-one
CID 58592774

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]propanoate?
The IUPAC name of ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]propanoate (CID 68536298) is ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]propanoate is CCOC(=O)C(C)Oc1cccc(SCCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1.
What is the InChIKey of ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]propanoate?
The InChIKey is PVMJJWPRYWKVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4S/c1-3-36-32(35)24(2)37-28-16-10-17-29(22-28)38-21-11-20-33-23-27(18-19-30(33)34)31(25-12-6-4-7-13-25)26-14-8-5-9-15-26/h4-10,12-19,22-24,31H,3,11,20-21H2,1-2H3.
What are the key properties of ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]propanoate?
ethyl 2-[3-[3-(5-benzhydryl-2-oxo-1-pyridinyl)propylsulfanyl]phenoxy]propanoate has a molecular weight of 527.69 g/mol, XLogP of 6.54, 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]propanoate is sourced from PubChem (CID 68536298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).