2-[[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid

C26H33ClO8S — CID 91598844

IUPAC2-[[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid
SMILESCCCCOc1cc(C=C(CCOCC)C(=O)O)ccc1OCCc1ccc(OS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C26H33ClO8S/c1-4-6-13-33-25-18-20(16-21(26(28)29)12-14-32-5-2)8-10-24(25)34-15-11-19-7-9-23(22(27)17-19)35-36(3,30)31/h7-10,16-18H,4-6,11-15H2,1-3H3,(H,28,29)
InChIKeyXLTBNUYXNCKFTH-UHFFFAOYSA-N
MW541.06 g/mol
LogP5.37
Rot. Bonds16

About 2-[[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid

2-[[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid (PubChem CID 91598844) has the molecular formula C26H33ClO8S and a molecular weight of 541.06 g/mol. Its IUPAC name is 2-[[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid.

Molecular Properties

Compound Name2-[[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid
PubChem CID91598844
Molecular FormulaC26H33ClO8S
Molecular Weight541.06 g/mol
Exact Mass540.16
IUPAC Name2-[[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid
SMILESCCCCOc1cc(C=C(CCOCC)C(=O)O)ccc1OCCc1ccc(OS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C26H33ClO8S/c1-4-6-13-33-25-18-20(16-21(26(28)29)12-14-32-5-2)8-10-24(25)34-15-11-19-7-9-23(22(27)17-19)35-36(3,30)31/h7-10,16-18H,4-6,11-15H2,1-3H3,(H,28,29)
InChIKeyXLTBNUYXNCKFTH-UHFFFAOYSA-N
XLogP5.37
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.06
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid?
The IUPAC name of 2-[[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid (CID 91598844) is 2-[[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid.
What is the SMILES notation for 2-[[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid?
The canonical SMILES for 2-[[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid is CCCCOc1cc(C=C(CCOCC)C(=O)O)ccc1OCCc1ccc(OS(C)(=O)=O)c(Cl)c1.
What is the InChIKey of 2-[[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid?
The InChIKey is XLTBNUYXNCKFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClO8S/c1-4-6-13-33-25-18-20(16-21(26(28)29)12-14-32-5-2)8-10-24(25)34-15-11-19-7-9-23(22(27)17-19)35-36(3,30)31/h7-10,16-18H,4-6,11-15H2,1-3H3,(H,28,29).
What are the key properties of 2-[[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid?
2-[[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid has a molecular weight of 541.06 g/mol, XLogP of 5.37, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-butoxy-4-[2-(3-chloro-4-methylsulfonyloxyphenyl)ethoxy]phenyl]methylidene]-4-ethoxybutanoic acid is sourced from PubChem (CID 91598844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).