propan-2-yl N-[4-[4-[4-(4-acetamidophenoxy)phenyl]sulfanylphenoxy]phenyl]ethanimidate

C31H30N2O4S — CID 122580087

IUPACpropan-2-yl N-[4-[4-[4-(4-acetamidophenoxy)phenyl]sulfanylphenoxy]phenyl]ethanimidate
SMILESCC(=O)Nc1ccc(Oc2ccc(Sc3ccc(Oc4ccc(/N=C(\C)OC(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C31H30N2O4S/c1-21(2)35-23(4)33-25-7-11-27(12-8-25)37-29-15-19-31(20-16-29)38-30-17-13-28(14-18-30)36-26-9-5-24(6-10-26)32-22(3)34/h5-21H,1-4H3,(H,32,34)/b33-23+
InChIKeyQAXWHSYSOWVRRP-GZZLJNBRSA-N
MW526.66 g/mol
LogP8.86
Rot. Bonds9

About propan-2-yl N-[4-[4-[4-(4-acetamidophenoxy)phenyl]sulfanylphenoxy]phenyl]ethanimidate

propan-2-yl N-[4-[4-[4-(4-acetamidophenoxy)phenyl]sulfanylphenoxy]phenyl]ethanimidate (PubChem CID 122580087) has the molecular formula C31H30N2O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is propan-2-yl N-[4-[4-[4-(4-acetamidophenoxy)phenyl]sulfanylphenoxy]phenyl]ethanimidate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[4-[4-(4-acetamidophenoxy)phenyl]sulfanylphenoxy]phenyl]ethanimidate
PubChem CID122580087
Molecular FormulaC31H30N2O4S
Molecular Weight526.66 g/mol
Exact Mass526.19
IUPAC Namepropan-2-yl N-[4-[4-[4-(4-acetamidophenoxy)phenyl]sulfanylphenoxy]phenyl]ethanimidate
SMILESCC(=O)Nc1ccc(Oc2ccc(Sc3ccc(Oc4ccc(/N=C(\C)OC(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C31H30N2O4S/c1-21(2)35-23(4)33-25-7-11-27(12-8-25)37-29-15-19-31(20-16-29)38-30-17-13-28(14-18-30)36-26-9-5-24(6-10-26)32-22(3)34/h5-21H,1-4H3,(H,32,34)/b33-23+
InChIKeyQAXWHSYSOWVRRP-GZZLJNBRSA-N
XLogP8.86
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.66
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl N-[4-[4-[4-[4-(1-propan-2-yloxyethylideneamino)phenoxy]phenyl]sulfanylphenoxy]phenyl]ethanimidate
CID 122577854
2,2,2-trifluoro-N-[4-[4-[4-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]acetamide
CID 4301186
N-(4-pyridin-4-yloxyphenyl)acetamide
CID 49363593
ethane;N-[4-[4-(thiiran-2-ylmethylsulfanyl)phenoxy]phenyl]acetamide
CID 145049440
N-(4-acetamidophenyl)-4-phenoxybenzamide
CID 16651566
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-phenoxybenzoate
CID 7838042
[(2S)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] 4-acetamidobenzoate
CID 7949676
(2S)-N-(4-acetamidophenyl)-2-(4-phenoxyanilino)propanamide
CID 7830436
phenoxybenzene;N-phenylacetamide
CID 174350344
4-acetamido-N-[4-[(4-acetamidophenyl)diazenyl]phenyl]benzamide
CID 130360401
N-[4-(4-nitrophenoxy)phenyl]acetamide
CID 139084350
2-(4-acetamidophenyl)sulfanyl-N-[[4-(4-fluorophenoxy)phenyl]methyl]propanamide
CID 55821168

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[4-[4-(4-acetamidophenoxy)phenyl]sulfanylphenoxy]phenyl]ethanimidate?
The IUPAC name of propan-2-yl N-[4-[4-[4-(4-acetamidophenoxy)phenyl]sulfanylphenoxy]phenyl]ethanimidate (CID 122580087) is propan-2-yl N-[4-[4-[4-(4-acetamidophenoxy)phenyl]sulfanylphenoxy]phenyl]ethanimidate.
What is the SMILES notation for propan-2-yl N-[4-[4-[4-(4-acetamidophenoxy)phenyl]sulfanylphenoxy]phenyl]ethanimidate?
The canonical SMILES for propan-2-yl N-[4-[4-[4-(4-acetamidophenoxy)phenyl]sulfanylphenoxy]phenyl]ethanimidate is CC(=O)Nc1ccc(Oc2ccc(Sc3ccc(Oc4ccc(/N=C(\C)OC(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of propan-2-yl N-[4-[4-[4-(4-acetamidophenoxy)phenyl]sulfanylphenoxy]phenyl]ethanimidate?
The InChIKey is QAXWHSYSOWVRRP-GZZLJNBRSA-N. The full InChI is InChI=1S/C31H30N2O4S/c1-21(2)35-23(4)33-25-7-11-27(12-8-25)37-29-15-19-31(20-16-29)38-30-17-13-28(14-18-30)36-26-9-5-24(6-10-26)32-22(3)34/h5-21H,1-4H3,(H,32,34)/b33-23+.
What are the key properties of propan-2-yl N-[4-[4-[4-(4-acetamidophenoxy)phenyl]sulfanylphenoxy]phenyl]ethanimidate?
propan-2-yl N-[4-[4-[4-(4-acetamidophenoxy)phenyl]sulfanylphenoxy]phenyl]ethanimidate has a molecular weight of 526.66 g/mol, XLogP of 8.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[4-[4-(4-acetamidophenoxy)phenyl]sulfanylphenoxy]phenyl]ethanimidate is sourced from PubChem (CID 122580087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).