butyl 6-hydroxy-2-methyl-3-(4-pyridin-2-ylbut-2-enylsulfonyl)benzoate

C21H25NO5S — CID 174542961

IUPACbutyl 6-hydroxy-2-methyl-3-(4-pyridin-2-ylbut-2-enylsulfonyl)benzoate
SMILESCCCCOC(=O)c1c(O)ccc(S(=O)(=O)CC=CCc2ccccn2)c1C
InChIInChI=1S/C21H25NO5S/c1-3-4-14-27-21(24)20-16(2)19(12-11-18(20)23)28(25,26)15-8-6-10-17-9-5-7-13-22-17/h5-9,11-13,23H,3-4,10,14-15H2,1-2H3
InChIKeyHNVRNQZJCAVAHB-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.63
Rot. Bonds9

About butyl 6-hydroxy-2-methyl-3-(4-pyridin-2-ylbut-2-enylsulfonyl)benzoate

butyl 6-hydroxy-2-methyl-3-(4-pyridin-2-ylbut-2-enylsulfonyl)benzoate (PubChem CID 174542961) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is butyl 6-hydroxy-2-methyl-3-(4-pyridin-2-ylbut-2-enylsulfonyl)benzoate.

Molecular Properties

Compound Namebutyl 6-hydroxy-2-methyl-3-(4-pyridin-2-ylbut-2-enylsulfonyl)benzoate
PubChem CID174542961
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Namebutyl 6-hydroxy-2-methyl-3-(4-pyridin-2-ylbut-2-enylsulfonyl)benzoate
SMILESCCCCOC(=O)c1c(O)ccc(S(=O)(=O)CC=CCc2ccccn2)c1C
InChIInChI=1S/C21H25NO5S/c1-3-4-14-27-21(24)20-16(2)19(12-11-18(20)23)28(25,26)15-8-6-10-17-9-5-7-13-22-17/h5-9,11-13,23H,3-4,10,14-15H2,1-2H3
InChIKeyHNVRNQZJCAVAHB-UHFFFAOYSA-N
XLogP3.63
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(benzenesulfonyl)-6-hydroxy-2-methylbenzoate
CID 174542940
butyl 6-hydroxy-2-methyl-3-naphthalen-2-ylbenzoate
CID 174557360
decyl 2-sulfamoylbenzoate
CID 139665617
benzene;butyl 2-hydroxybenzoate;carbonic acid
CID 158989973
butyl 2-hydroxybenzoate;carbonic acid
CID 146405927
pyridin-2-ylmethyl (E)-hept-2-enoate
CID 11053158
magnesium;butyl 2-hydroxybenzoate;chromium;hydride
CID 174457991
pyridin-2-ylmethyl 2-hydroxybenzoate
CID 43053918
hexadecyl 2-hydroxybenzoate;pyridine
CID 70399762
butyl 2,6-dimethoxy-3-sulfamoylbenzoate
CID 65379600
lithium;butyl 5-fluoro-2-sulfamoylbenzoate;hydride
CID 174172441
bis(3-pyridin-2-ylpropyl) benzene-1,4-dicarboxylate
CID 71416852

Frequently Asked Questions

What is the IUPAC name of butyl 6-hydroxy-2-methyl-3-(4-pyridin-2-ylbut-2-enylsulfonyl)benzoate?
The IUPAC name of butyl 6-hydroxy-2-methyl-3-(4-pyridin-2-ylbut-2-enylsulfonyl)benzoate (CID 174542961) is butyl 6-hydroxy-2-methyl-3-(4-pyridin-2-ylbut-2-enylsulfonyl)benzoate.
What is the SMILES notation for butyl 6-hydroxy-2-methyl-3-(4-pyridin-2-ylbut-2-enylsulfonyl)benzoate?
The canonical SMILES for butyl 6-hydroxy-2-methyl-3-(4-pyridin-2-ylbut-2-enylsulfonyl)benzoate is CCCCOC(=O)c1c(O)ccc(S(=O)(=O)CC=CCc2ccccn2)c1C.
What is the InChIKey of butyl 6-hydroxy-2-methyl-3-(4-pyridin-2-ylbut-2-enylsulfonyl)benzoate?
The InChIKey is HNVRNQZJCAVAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-3-4-14-27-21(24)20-16(2)19(12-11-18(20)23)28(25,26)15-8-6-10-17-9-5-7-13-22-17/h5-9,11-13,23H,3-4,10,14-15H2,1-2H3.
What are the key properties of butyl 6-hydroxy-2-methyl-3-(4-pyridin-2-ylbut-2-enylsulfonyl)benzoate?
butyl 6-hydroxy-2-methyl-3-(4-pyridin-2-ylbut-2-enylsulfonyl)benzoate has a molecular weight of 403.50 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-hydroxy-2-methyl-3-(4-pyridin-2-ylbut-2-enylsulfonyl)benzoate is sourced from PubChem (CID 174542961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).