3-[[5-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-pyridinyl]sulfanyl]benzoic acid

C24H23NO5S — CID 59599512

IUPAC3-[[5-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-pyridinyl]sulfanyl]benzoic acid
SMILESCCCc1c(OCc2cncc(Sc3cccc(C(=O)O)c3)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H23NO5S/c1-3-5-21-22(9-8-20(15(2)26)23(21)27)30-14-16-10-19(13-25-12-16)31-18-7-4-6-17(11-18)24(28)29/h4,6-13,27H,3,5,14H2,1-2H3,(H,28,29)
InChIKeyVKZSXXDAXGPEAI-UHFFFAOYSA-N
MW437.52 g/mol
LogP5.37
Rot. Bonds9

About 3-[[5-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-pyridinyl]sulfanyl]benzoic acid

3-[[5-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-pyridinyl]sulfanyl]benzoic acid (PubChem CID 59599512) has the molecular formula C24H23NO5S and a molecular weight of 437.52 g/mol. Its IUPAC name is 3-[[5-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-pyridinyl]sulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[[5-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-pyridinyl]sulfanyl]benzoic acid
PubChem CID59599512
Molecular FormulaC24H23NO5S
Molecular Weight437.52 g/mol
Exact Mass437.13
IUPAC Name3-[[5-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-pyridinyl]sulfanyl]benzoic acid
SMILESCCCc1c(OCc2cncc(Sc3cccc(C(=O)O)c3)c2)ccc(C(C)=O)c1O
InChIInChI=1S/C24H23NO5S/c1-3-5-21-22(9-8-20(15(2)26)23(21)27)30-14-16-10-19(13-25-12-16)31-18-7-4-6-17(11-18)24(28)29/h4,6-13,27H,3,5,14H2,1-2H3,(H,28,29)
InChIKeyVKZSXXDAXGPEAI-UHFFFAOYSA-N
XLogP5.37
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.52
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[5-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-pyridinyl]sulfanyl]benzoic acid with MolForge

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Related Compounds

3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)phenoxy]benzoic acid
CID 70597728
5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfanylpyridine-2-carbaldehyde
CID 143234066
2-[3-[4-(4-acetyl-3-hydroxy-2-propylphenoxy)butoxy]phenyl]sulfanylbenzoic acid
CID 11167836
5-[3-[(4-acetyl-2-ethyl-3-hydroxyphenoxy)methyl]phenyl]sulfinylpyridine-3-carboxylic acid
CID 59599604
2-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethylsulfanyl]-3H-benzimidazole-5-carboxylic acid
CID 14628045
1-[4-[(2-chloro-4-pyridinyl)methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 59599539
methyl 3-[[3-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]benzoyl]amino]benzoate
CID 59212581
1-[4-[[3-(4-aminophenoxy)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 89089146
4-[[4-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]phenyl]sulfonylamino]benzoic acid
CID 11620001
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603
2-[4-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]sulfanylphenyl]acetic acid
CID 18365036
1-[2-hydroxy-3-propyl-4-[[3-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methoxy]phenyl]ethanone
CID 171349044

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-pyridinyl]sulfanyl]benzoic acid?
The IUPAC name of 3-[[5-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-pyridinyl]sulfanyl]benzoic acid (CID 59599512) is 3-[[5-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-pyridinyl]sulfanyl]benzoic acid.
What is the SMILES notation for 3-[[5-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-pyridinyl]sulfanyl]benzoic acid?
The canonical SMILES for 3-[[5-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-pyridinyl]sulfanyl]benzoic acid is CCCc1c(OCc2cncc(Sc3cccc(C(=O)O)c3)c2)ccc(C(C)=O)c1O.
What is the InChIKey of 3-[[5-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-pyridinyl]sulfanyl]benzoic acid?
The InChIKey is VKZSXXDAXGPEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5S/c1-3-5-21-22(9-8-20(15(2)26)23(21)27)30-14-16-10-19(13-25-12-16)31-18-7-4-6-17(11-18)24(28)29/h4,6-13,27H,3,5,14H2,1-2H3,(H,28,29).
What are the key properties of 3-[[5-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-pyridinyl]sulfanyl]benzoic acid?
3-[[5-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-pyridinyl]sulfanyl]benzoic acid has a molecular weight of 437.52 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-acetyl-3-hydroxy-2-propylphenoxy)methyl]-3-pyridinyl]sulfanyl]benzoic acid is sourced from PubChem (CID 59599512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).