1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(4-methylsulfonylphenyl)-2-pyridinyl]butane-1,4-dione

C26H27NO8S — CID 158408010

IUPAC1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(4-methylsulfonylphenyl)-2-pyridinyl]butane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccc(S(C)(=O)=O)cc3)n2)ccc1OCCO
InChIInChI=1S/C26H27NO8S/c1-33-24-13-9-20(27-26(24)17-4-7-19(8-5-17)36(3,31)32)22(30)11-10-21(29)18-6-12-23(35-15-14-28)25(16-18)34-2/h4-9,12-13,16,28H,10-11,14-15H2,1-3H3
InChIKeyGYYBRUKDWHGMMN-UHFFFAOYSA-N
MW513.57 g/mol
LogP3.39
Rot. Bonds12

About 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(4-methylsulfonylphenyl)-2-pyridinyl]butane-1,4-dione

1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(4-methylsulfonylphenyl)-2-pyridinyl]butane-1,4-dione (PubChem CID 158408010) has the molecular formula C26H27NO8S and a molecular weight of 513.57 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(4-methylsulfonylphenyl)-2-pyridinyl]butane-1,4-dione.

Molecular Properties

Compound Name1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(4-methylsulfonylphenyl)-2-pyridinyl]butane-1,4-dione
PubChem CID158408010
Molecular FormulaC26H27NO8S
Molecular Weight513.57 g/mol
Exact Mass513.15
IUPAC Name1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(4-methylsulfonylphenyl)-2-pyridinyl]butane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccc(S(C)(=O)=O)cc3)n2)ccc1OCCO
InChIInChI=1S/C26H27NO8S/c1-33-24-13-9-20(27-26(24)17-4-7-19(8-5-17)36(3,31)32)22(30)11-10-21(29)18-6-12-23(35-15-14-28)25(16-18)34-2/h4-9,12-13,16,28H,10-11,14-15H2,1-3H3
InChIKeyGYYBRUKDWHGMMN-UHFFFAOYSA-N
XLogP3.39
TPSA129.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(4-methylsulfonylphenyl)-2-pyridinyl]butane-1,4-dione with MolForge

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Related Compounds

1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-2-pyridinyl]butane-1,4-dione
CID 167591137
1-[6-(4-chloro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 167596972
1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[6-(1H-indazol-3-yl)-5-methoxy-2-pyridinyl]butane-1,4-dione
CID 147440895
1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-[4-(piperidine-1-carbonyl)phenyl]-2-pyridinyl]butane-1,4-dione
CID 159859029
1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)phenyl]butane-1,4-dione
CID 146835922
1-(3-methoxy-4-propoxyphenyl)-4-(5-methoxy-6-trimethylstannyl-2-pyridinyl)butane-1,4-dione
CID 157351064
4,4-difluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one
CID 158184316
1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 159945052
1-(3,4-dimethoxyphenyl)-4-[5-methoxy-6-(1-methylindol-6-yl)-2-pyridinyl]butane-1,4-dione
CID 167687350
1-[6-(2-chloro-7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 157093163
1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]butane-1,4-dione
CID 167601025
(2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione
CID 167569129

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(4-methylsulfonylphenyl)-2-pyridinyl]butane-1,4-dione?
The IUPAC name of 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(4-methylsulfonylphenyl)-2-pyridinyl]butane-1,4-dione (CID 158408010) is 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(4-methylsulfonylphenyl)-2-pyridinyl]butane-1,4-dione.
What is the SMILES notation for 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(4-methylsulfonylphenyl)-2-pyridinyl]butane-1,4-dione?
The canonical SMILES for 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(4-methylsulfonylphenyl)-2-pyridinyl]butane-1,4-dione is COc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccc(S(C)(=O)=O)cc3)n2)ccc1OCCO.
What is the InChIKey of 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(4-methylsulfonylphenyl)-2-pyridinyl]butane-1,4-dione?
The InChIKey is GYYBRUKDWHGMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO8S/c1-33-24-13-9-20(27-26(24)17-4-7-19(8-5-17)36(3,31)32)22(30)11-10-21(29)18-6-12-23(35-15-14-28)25(16-18)34-2/h4-9,12-13,16,28H,10-11,14-15H2,1-3H3.
What are the key properties of 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(4-methylsulfonylphenyl)-2-pyridinyl]butane-1,4-dione?
1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(4-methylsulfonylphenyl)-2-pyridinyl]butane-1,4-dione has a molecular weight of 513.57 g/mol, XLogP of 3.39, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(4-methylsulfonylphenyl)-2-pyridinyl]butane-1,4-dione is sourced from PubChem (CID 158408010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).