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

C26H26ClNO6 — CID 167596972

IUPAC1-[6-(4-chloro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccc(Cl)c(C)c3)n2)ccc1OCCO
InChIInChI=1S/C26H26ClNO6/c1-16-14-18(4-6-19(16)27)26-24(32-2)11-7-20(28-26)22(31)9-8-21(30)17-5-10-23(34-13-12-29)25(15-17)33-3/h4-7,10-11,14-15,29H,8-9,12-13H2,1-3H3
InChIKeyCBJUKCIDVSQDIX-UHFFFAOYSA-N
MW483.95 g/mol
LogP4.94
Rot. Bonds11

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

1-[6-(4-chloro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (PubChem CID 167596972) has the molecular formula C26H26ClNO6 and a molecular weight of 483.95 g/mol. Its IUPAC name is 1-[6-(4-chloro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.

Molecular Properties

Compound Name1-[6-(4-chloro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
PubChem CID167596972
Molecular FormulaC26H26ClNO6
Molecular Weight483.95 g/mol
Exact Mass483.14
IUPAC Name1-[6-(4-chloro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
SMILESCOc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccc(Cl)c(C)c3)n2)ccc1OCCO
InChIInChI=1S/C26H26ClNO6/c1-16-14-18(4-6-19(16)27)26-24(32-2)11-7-20(28-26)22(31)9-8-21(30)17-5-10-23(34-13-12-29)25(15-17)33-3/h4-7,10-11,14-15,29H,8-9,12-13H2,1-3H3
InChIKeyCBJUKCIDVSQDIX-UHFFFAOYSA-N
XLogP4.94
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.95
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[5-methoxy-6-(4-methylsulfonylphenyl)-2-pyridinyl]butane-1,4-dione
CID 158408010
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-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)phenyl]butane-1,4-dione
CID 146835922
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
N-[2-[6-[4-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90062220
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-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-4-[6-(1H-indazol-3-yl)-5-methoxy-2-pyridinyl]butane-1,4-dione
CID 147440895
(2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(hydroxymethyl)butane-1,4-dione
CID 167561694
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-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(3-methoxy-4-nitrophenyl)butane-1,4-dione
CID 167664309
1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 159945052

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chloro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
The IUPAC name of 1-[6-(4-chloro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione (CID 167596972) is 1-[6-(4-chloro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione.
What is the SMILES notation for 1-[6-(4-chloro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
The canonical SMILES for 1-[6-(4-chloro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is COc1cc(C(=O)CCC(=O)c2ccc(OC)c(-c3ccc(Cl)c(C)c3)n2)ccc1OCCO.
What is the InChIKey of 1-[6-(4-chloro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
The InChIKey is CBJUKCIDVSQDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClNO6/c1-16-14-18(4-6-19(16)27)26-24(32-2)11-7-20(28-26)22(31)9-8-21(30)17-5-10-23(34-13-12-29)25(15-17)33-3/h4-7,10-11,14-15,29H,8-9,12-13H2,1-3H3.
What are the key properties of 1-[6-(4-chloro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione?
1-[6-(4-chloro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione has a molecular weight of 483.95 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chloro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione is sourced from PubChem (CID 167596972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).