ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylperoxysulfanylphenyl]-5-methylpyrrol-1-yl]benzoate

C28H25F2NO5S — CID 58854399

IUPACethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylperoxysulfanylphenyl]-5-methylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(SOOC)ccc2OCc2ccc(F)cc2F)c1
InChIInChI=1S/C28H25F2NO5S/c1-4-34-28(32)19-6-5-7-22(14-19)31-18(2)8-12-26(31)24-16-23(37-36-33-3)11-13-27(24)35-17-20-9-10-21(29)15-25(20)30/h5-16H,4,17H2,1-3H3
InChIKeyIAYWNFCGIMGEKH-UHFFFAOYSA-N
MW525.57 g/mol
LogP7.07
Rot. Bonds10

About ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylperoxysulfanylphenyl]-5-methylpyrrol-1-yl]benzoate

ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylperoxysulfanylphenyl]-5-methylpyrrol-1-yl]benzoate (PubChem CID 58854399) has the molecular formula C28H25F2NO5S and a molecular weight of 525.57 g/mol. Its IUPAC name is ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylperoxysulfanylphenyl]-5-methylpyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylperoxysulfanylphenyl]-5-methylpyrrol-1-yl]benzoate
PubChem CID58854399
Molecular FormulaC28H25F2NO5S
Molecular Weight525.57 g/mol
Exact Mass525.14
IUPAC Nameethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylperoxysulfanylphenyl]-5-methylpyrrol-1-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(SOOC)ccc2OCc2ccc(F)cc2F)c1
InChIInChI=1S/C28H25F2NO5S/c1-4-34-28(32)19-6-5-7-22(14-19)31-18(2)8-12-26(31)24-16-23(37-36-33-3)11-13-27(24)35-17-20-9-10-21(29)15-25(20)30/h5-16H,4,17H2,1-3H3
InChIKeyIAYWNFCGIMGEKH-UHFFFAOYSA-N
XLogP7.07
TPSA58.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylperoxysulfanylphenyl]-5-methylpyrrol-1-yl]benzoate?
The IUPAC name of ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylperoxysulfanylphenyl]-5-methylpyrrol-1-yl]benzoate (CID 58854399) is ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylperoxysulfanylphenyl]-5-methylpyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylperoxysulfanylphenyl]-5-methylpyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylperoxysulfanylphenyl]-5-methylpyrrol-1-yl]benzoate is CCOC(=O)c1cccc(-n2c(C)ccc2-c2cc(SOOC)ccc2OCc2ccc(F)cc2F)c1.
What is the InChIKey of ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylperoxysulfanylphenyl]-5-methylpyrrol-1-yl]benzoate?
The InChIKey is IAYWNFCGIMGEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2NO5S/c1-4-34-28(32)19-6-5-7-22(14-19)31-18(2)8-12-26(31)24-16-23(37-36-33-3)11-13-27(24)35-17-20-9-10-21(29)15-25(20)30/h5-16H,4,17H2,1-3H3.
What are the key properties of ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylperoxysulfanylphenyl]-5-methylpyrrol-1-yl]benzoate?
ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylperoxysulfanylphenyl]-5-methylpyrrol-1-yl]benzoate has a molecular weight of 525.57 g/mol, XLogP of 7.07, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[2-[(2,4-difluorophenyl)methoxy]-5-methylperoxysulfanylphenyl]-5-methylpyrrol-1-yl]benzoate is sourced from PubChem (CID 58854399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).