5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfinylpyridine-3-carboxylic acid

C23H21NO6S — CID 59599604

IUPAC5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfinylpyridine-3-carboxylic acid
SMILESCCc1c(OCc2cccc(S(=O)c3cncc(C(=O)O)c3)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H21NO6S/c1-3-19-21(8-7-20(14(2)25)22(19)26)30-13-15-5-4-6-17(9-15)31(29)18-10-16(23(27)28)11-24-12-18/h4-12,26H,3,13H2,1-2H3,(H,27,28)
InChIKeyBVBZSVOYHYXLPX-UHFFFAOYSA-N
MW439.49 g/mol
LogP4.00
Rot. Bonds8

About 5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfinylpyridine-3-carboxylic acid

5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfinylpyridine-3-carboxylic acid (PubChem CID 59599604) has the molecular formula C23H21NO6S and a molecular weight of 439.49 g/mol. Its IUPAC name is 5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfinylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfinylpyridine-3-carboxylic acid
PubChem CID59599604
Molecular FormulaC23H21NO6S
Molecular Weight439.49 g/mol
Exact Mass439.11
IUPAC Name5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfinylpyridine-3-carboxylic acid
SMILESCCc1c(OCc2cccc(S(=O)c3cncc(C(=O)O)c3)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C23H21NO6S/c1-3-19-21(8-7-20(14(2)25)22(19)26)30-13-15-5-4-6-17(9-15)31(29)18-10-16(23(27)28)11-24-12-18/h4-12,26H,3,13H2,1-2H3,(H,27,28)
InChIKeyBVBZSVOYHYXLPX-UHFFFAOYSA-N
XLogP4.00
TPSA113.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[[3-(2-aminophenyl)sulfinylphenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 89089177
4-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]benzenesulfinic acid
CID 174649099
3-[[5-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-pyridinyl]sulfanyl]benzoic acid
CID 59599512
5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfanylpyridine-2-carbaldehyde
CID 143234066
1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 59599539
4-[4-[(4-acetyl-3-hydroxy-2-propylphenyl)methoxy]phenyl]sulfinylbenzoic acid
CID 68538290
1-[4-[[3-(4-aminophenoxy)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 89089146
1-[2-hydroxy-3-propyl-4-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]phenyl]ethanone
CID 171349044
methyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate
CID 59212581
5-[(3-methoxyphenyl)methoxy]pyridine-3-carboxylic acid
CID 63852197
1-(4-ethyl-2-phenylmethoxyphenyl)ethanone
CID 122531292
3-[2-[4-[[4-acetyl-3-hydroxy-2-(1,3-thiazol-2-yl)phenoxy]methyl]phenyl]ethyl]benzoic acid
CID 174527579

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfinylpyridine-3-carboxylic acid?
The IUPAC name of 5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfinylpyridine-3-carboxylic acid (CID 59599604) is 5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfinylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfinylpyridine-3-carboxylic acid?
The canonical SMILES for 5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfinylpyridine-3-carboxylic acid is CCc1c(OCc2cccc(S(=O)c3cncc(C(=O)O)c3)c2)ccc(C(C)=O)c1O.
What is the InChIKey of 5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfinylpyridine-3-carboxylic acid?
The InChIKey is BVBZSVOYHYXLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO6S/c1-3-19-21(8-7-20(14(2)25)22(19)26)30-13-15-5-4-6-17(9-15)31(29)18-10-16(23(27)28)11-24-12-18/h4-12,26H,3,13H2,1-2H3,(H,27,28).
What are the key properties of 5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfinylpyridine-3-carboxylic acid?
5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfinylpyridine-3-carboxylic acid has a molecular weight of 439.49 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfinylpyridine-3-carboxylic acid is sourced from PubChem (CID 59599604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).