(3E)-4-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]-3-propoxyiminobutanoic acid

C22H27NO7S — CID 87893615

IUPAC(3E)-4-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]-3-propoxyiminobutanoic acid
SMILESCCCO/N=C(/CC(=O)O)Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C22H27NO7S/c1-3-13-29-23-19(16-22(24)25)15-18-6-8-20(9-7-18)28-14-12-17-4-10-21(11-5-17)30-31(2,26)27/h4-11H,3,12-16H2,1-2H3,(H,24,25)/b23-19+
InChIKeyVZQYUYMHYDODTO-FCDQGJHFSA-N
MW449.53 g/mol
LogP3.45
Rot. Bonds13

About (3E)-4-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]-3-propoxyiminobutanoic acid

(3E)-4-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]-3-propoxyiminobutanoic acid (PubChem CID 87893615) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is (3E)-4-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]-3-propoxyiminobutanoic acid.

Molecular Properties

Compound Name(3E)-4-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]-3-propoxyiminobutanoic acid
PubChem CID87893615
Molecular FormulaC22H27NO7S
Molecular Weight449.53 g/mol
Exact Mass449.15
IUPAC Name(3E)-4-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]-3-propoxyiminobutanoic acid
SMILESCCCO/N=C(/CC(=O)O)Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C22H27NO7S/c1-3-13-29-23-19(16-22(24)25)15-18-6-8-20(9-7-18)28-14-12-17-4-10-21(11-5-17)30-31(2,26)27/h4-11H,3,12-16H2,1-2H3,(H,24,25)/b23-19+
InChIKeyVZQYUYMHYDODTO-FCDQGJHFSA-N
XLogP3.45
TPSA111.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze (3E)-4-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]-3-propoxyiminobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-hydroxyphenyl)-3-propoxyiminobutanoic acid
CID 143233808
[4-[2-oxo-2-(4-propylphenyl)ethyl]phenyl] methanesulfonate
CID 23159376
3-methyl-2-[[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]methyl]butanoic acid
CID 150637391
[4-[2-[4-[(2S)-2-ethoxypropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 150985802
[4-[2-[4-[2-ethoxy-3-(methoxyamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 123170529
methyl 4-(4-hydroxyphenyl)-3-propoxyiminobutanoate
CID 143233804
[4-[2-[4-[(2S)-2-ethoxy-3-(methylamino)-3-oxopropyl]phenoxy]ethyl]phenyl] methanesulfonate;molecular hydrogen
CID 153338414
[4-(2-oxopropyl)phenyl] methanesulfonate
CID 117328857
methyl (2R)-2-[2-(4-hydroxyphenyl)ethylsulfinyl]-3-[4-[2-(4-methylsulfonyloxyphenoxy)ethyl]phenyl]propanoate
CID 86607523
[4-[2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl]phenyl] methanesulfonate
CID 54388556
(4-octoxyphenyl) methanesulfonate
CID 174582509
3-(4-butoxyphenyl)propyl methanesulfonate
CID 19688447

Frequently Asked Questions

What is the IUPAC name of (3E)-4-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]-3-propoxyiminobutanoic acid?
The IUPAC name of (3E)-4-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]-3-propoxyiminobutanoic acid (CID 87893615) is (3E)-4-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]-3-propoxyiminobutanoic acid.
What is the SMILES notation for (3E)-4-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]-3-propoxyiminobutanoic acid?
The canonical SMILES for (3E)-4-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]-3-propoxyiminobutanoic acid is CCCO/N=C(/CC(=O)O)Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1.
What is the InChIKey of (3E)-4-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]-3-propoxyiminobutanoic acid?
The InChIKey is VZQYUYMHYDODTO-FCDQGJHFSA-N. The full InChI is InChI=1S/C22H27NO7S/c1-3-13-29-23-19(16-22(24)25)15-18-6-8-20(9-7-18)28-14-12-17-4-10-21(11-5-17)30-31(2,26)27/h4-11H,3,12-16H2,1-2H3,(H,24,25)/b23-19+.
What are the key properties of (3E)-4-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]-3-propoxyiminobutanoic acid?
(3E)-4-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]-3-propoxyiminobutanoic acid has a molecular weight of 449.53 g/mol, XLogP of 3.45, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-[4-[2-(4-methylsulfonyloxyphenyl)ethoxy]phenyl]-3-propoxyiminobutanoic acid is sourced from PubChem (CID 87893615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).