2-[2-methyl-4-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethylsulfanyl]phenoxy]acetic acid

C26H27NO4S — CID 87833830

IUPAC2-[2-methyl-4-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethylsulfanyl]phenoxy]acetic acid
SMILESCC/C(=N\OCCSc1ccc(OCC(=O)O)c(C)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H27NO4S/c1-3-24(22-11-9-21(10-12-22)20-7-5-4-6-8-20)27-31-15-16-32-23-13-14-25(19(2)17-23)30-18-26(28)29/h4-14,17H,3,15-16,18H2,1-2H3,(H,28,29)/b27-24+
InChIKeyYAMGNCXLXQOEIE-SOYKGTTHSA-N
MW449.57 g/mol
LogP6.05
Rot. Bonds11

About 2-[2-methyl-4-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethylsulfanyl]phenoxy]acetic acid

2-[2-methyl-4-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethylsulfanyl]phenoxy]acetic acid (PubChem CID 87833830) has the molecular formula C26H27NO4S and a molecular weight of 449.57 g/mol. Its IUPAC name is 2-[2-methyl-4-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethylsulfanyl]phenoxy]acetic acid
PubChem CID87833830
Molecular FormulaC26H27NO4S
Molecular Weight449.57 g/mol
Exact Mass449.17
IUPAC Name2-[2-methyl-4-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethylsulfanyl]phenoxy]acetic acid
SMILESCC/C(=N\OCCSc1ccc(OCC(=O)O)c(C)c1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C26H27NO4S/c1-3-24(22-11-9-21(10-12-22)20-7-5-4-6-8-20)27-31-15-16-32-23-13-14-25(19(2)17-23)30-18-26(28)29/h4-14,17H,3,15-16,18H2,1-2H3,(H,28,29)/b27-24+
InChIKeyYAMGNCXLXQOEIE-SOYKGTTHSA-N
XLogP6.05
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.57
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(Z)-3-(4-bromophenyl)-3-[4-(4-phenylphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10348941
2-[4-methoxy-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
CID 87834532
2-[4-[(E)-6-hydroxy-3-(4-phenylphenyl)hex-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid
CID 11633659
2-[2-methyl-4-[2-(2,4,5-trichlorophenoxy)ethylsulfanyl]phenoxy]acetic acid
CID 22504737
2-[2-fluoro-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
CID 141100568
2-[4-[3,3-bis[4-(3-fluorophenyl)phenyl]prop-2-enylsulfanyl]-2-methylphenoxy]acetic acid
CID 10257598
2-[4-chloro-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
CID 87834226
2-[4-[(E)-N-(2-carbazol-9-ylethoxy)-C-propylcarbonimidoyl]-2-methylphenoxy]acetic acid
CID 24950089
2-[4-[5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid
CID 73063637
2-[4-[(Z)-5-(4-methoxyphenyl)-3-(4-phenylphenyl)pent-2-en-4-ynyl]sulfanyl-2-methylphenoxy]acetic acid
CID 11692128
2-[2-fluoro-5-[2-[1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
CID 173169552
2-[4-[(Z)-3-(1-benzothiophen-3-yl)-3-(4-phenylphenyl)prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 66760011

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethylsulfanyl]phenoxy]acetic acid (CID 87833830) is 2-[2-methyl-4-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethylsulfanyl]phenoxy]acetic acid is CC/C(=N\OCCSc1ccc(OCC(=O)O)c(C)c1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[2-methyl-4-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethylsulfanyl]phenoxy]acetic acid?
The InChIKey is YAMGNCXLXQOEIE-SOYKGTTHSA-N. The full InChI is InChI=1S/C26H27NO4S/c1-3-24(22-11-9-21(10-12-22)20-7-5-4-6-8-20)27-31-15-16-32-23-13-14-25(19(2)17-23)30-18-26(28)29/h4-14,17H,3,15-16,18H2,1-2H3,(H,28,29)/b27-24+.
What are the key properties of 2-[2-methyl-4-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethylsulfanyl]phenoxy]acetic acid has a molecular weight of 449.57 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 87833830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).