(4-propoxyphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate

C22H27NO7S — CID 24978908

IUPAC(4-propoxyphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
SMILESCCCOc1ccc(OC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C22H27NO7S/c1-3-12-29-18-5-7-19(8-6-18)30-22(24)16-17-4-9-20(27-2)21(15-17)31(25,26)23-10-13-28-14-11-23/h4-9,15H,3,10-14,16H2,1-2H3
InChIKeyNOIOOPOPXUNENK-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.65
Rot. Bonds9

About (4-propoxyphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate

(4-propoxyphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate (PubChem CID 24978908) has the molecular formula C22H27NO7S and a molecular weight of 449.53 g/mol. Its IUPAC name is (4-propoxyphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate.

Molecular Properties

Compound Name(4-propoxyphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
PubChem CID24978908
Molecular FormulaC22H27NO7S
Molecular Weight449.53 g/mol
Exact Mass449.15
IUPAC Name(4-propoxyphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate
SMILESCCCOc1ccc(OC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1
InChIInChI=1S/C22H27NO7S/c1-3-12-29-18-5-7-19(8-6-18)30-22(24)16-17-4-9-20(27-2)21(15-17)31(25,26)23-10-13-28-14-11-23/h4-9,15H,3,10-14,16H2,1-2H3
InChIKeyNOIOOPOPXUNENK-UHFFFAOYSA-N
XLogP2.65
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-propoxyphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate?
The IUPAC name of (4-propoxyphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate (CID 24978908) is (4-propoxyphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate.
What is the SMILES notation for (4-propoxyphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate?
The canonical SMILES for (4-propoxyphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate is CCCOc1ccc(OC(=O)Cc2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)cc1.
What is the InChIKey of (4-propoxyphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate?
The InChIKey is NOIOOPOPXUNENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO7S/c1-3-12-29-18-5-7-19(8-6-18)30-22(24)16-17-4-9-20(27-2)21(15-17)31(25,26)23-10-13-28-14-11-23/h4-9,15H,3,10-14,16H2,1-2H3.
What are the key properties of (4-propoxyphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate?
(4-propoxyphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate has a molecular weight of 449.53 g/mol, XLogP of 2.65, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl) 2-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)acetate is sourced from PubChem (CID 24978908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).