(2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione

C27H28FNO6 — CID 167569129

IUPAC(2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione
SMILESCOc1cc(C(=O)C[C@H](C)C(=O)c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)ccc1OCCO
InChIInChI=1S/C27H28FNO6/c1-16-13-19(5-7-20(16)28)26-24(33-3)10-8-21(29-26)27(32)17(2)14-22(31)18-6-9-23(35-12-11-30)25(15-18)34-4/h5-10,13,15,17,30H,11-12,14H2,1-4H3/t17-/m0/s1
InChIKeyRYARDXAILNVHIP-KRWDZBQOSA-N
MW481.52 g/mol
LogP4.68
Rot. Bonds11

About (2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione

(2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione (PubChem CID 167569129) has the molecular formula C27H28FNO6 and a molecular weight of 481.52 g/mol. Its IUPAC name is (2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione.

Molecular Properties

Compound Name(2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione
PubChem CID167569129
Molecular FormulaC27H28FNO6
Molecular Weight481.52 g/mol
Exact Mass481.19
IUPAC Name(2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione
SMILESCOc1cc(C(=O)C[C@H](C)C(=O)c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)ccc1OCCO
InChIInChI=1S/C27H28FNO6/c1-16-13-19(5-7-20(16)28)26-24(33-3)10-8-21(29-26)27(32)17(2)14-22(31)18-6-9-23(35-12-11-30)25(15-18)34-4/h5-10,13,15,17,30H,11-12,14H2,1-4H3/t17-/m0/s1
InChIKeyRYARDXAILNVHIP-KRWDZBQOSA-N
XLogP4.68
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(2S)-1-[6-[4-fluoro-3-(trifluoromethyl)phenyl]-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione
CID 158123366
(2R)-1-[6-(7-fluoro-1-benzothiophen-3-yl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione
CID 159692979
4,4-difluoro-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one
CID 158184316
N-[(2S)-1-[6-(3-chloro-4-fluorophenyl)-5-methoxy-2-pyridinyl]-3-hydroxy-1-oxopropan-2-yl]-4-(2-hydroxyethoxy)-3-methoxybenzamide
CID 90062239
1-[6-(4-chloro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 167596972
1-[4-(cyclopropylmethoxy)-3-methoxyphenyl]-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]butane-1,4-dione
CID 167601025
N-[2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide
CID 131981947
4-[4-(4-fluoro-3-methylphenyl)-5-methoxypyrimidin-2-yl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]pentan-1-one
CID 162241747
(4S)-4-cyclopropyl-4-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-hydroxy-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butan-1-one
CID 158950146
2-[(1S)-2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-methylcyclopentyl]-1-[4-(2-hydroxyethoxy)-3-methoxyphenyl]ethanone
CID 167624523
1-[4-tert-butyl-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 167601027

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione?
The IUPAC name of (2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione (CID 167569129) is (2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione.
What is the SMILES notation for (2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione?
The canonical SMILES for (2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione is COc1cc(C(=O)C[C@H](C)C(=O)c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)ccc1OCCO.
What is the InChIKey of (2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione?
The InChIKey is RYARDXAILNVHIP-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H28FNO6/c1-16-13-19(5-7-20(16)28)26-24(33-3)10-8-21(29-26)27(32)17(2)14-22(31)18-6-9-23(35-12-11-30)25(15-18)34-4/h5-10,13,15,17,30H,11-12,14H2,1-4H3/t17-/m0/s1.
What are the key properties of (2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione?
(2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione has a molecular weight of 481.52 g/mol, XLogP of 4.68, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione is sourced from PubChem (CID 167569129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).