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

C27H28FNO7 — CID 167561694

IUPAC(2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(hydroxymethyl)butane-1,4-dione
SMILESCOc1cc(C(=O)C[C@@H](CO)C(=O)c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)ccc1OCCO
InChIInChI=1S/C27H28FNO7/c1-16-12-18(4-6-20(16)28)26-24(34-2)9-7-21(29-26)27(33)19(15-31)13-22(32)17-5-8-23(36-11-10-30)25(14-17)35-3/h4-9,12,14,19,30-31H,10-11,13,15H2,1-3H3/t19-/m0/s1
InChIKeyMAVRPQDGPDGSIW-IBGZPJMESA-N
MW497.52 g/mol
LogP3.65
Rot. Bonds12

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

(2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(hydroxymethyl)butane-1,4-dione (PubChem CID 167561694) has the molecular formula C27H28FNO7 and a molecular weight of 497.52 g/mol. Its IUPAC name is (2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(hydroxymethyl)butane-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-(hydroxymethyl)butane-1,4-dione
PubChem CID167561694
Molecular FormulaC27H28FNO7
Molecular Weight497.52 g/mol
Exact Mass497.18
IUPAC Name(2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(hydroxymethyl)butane-1,4-dione
SMILESCOc1cc(C(=O)C[C@@H](CO)C(=O)c2ccc(OC)c(-c3ccc(F)c(C)c3)n2)ccc1OCCO
InChIInChI=1S/C27H28FNO7/c1-16-12-18(4-6-20(16)28)26-24(34-2)9-7-21(29-26)27(33)19(15-31)13-22(32)17-5-8-23(36-11-10-30)25(14-17)35-3/h4-9,12,14,19,30-31H,10-11,13,15H2,1-3H3/t19-/m0/s1
InChIKeyMAVRPQDGPDGSIW-IBGZPJMESA-N
XLogP3.65
TPSA115.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.52
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-methylbutane-1,4-dione
CID 167569129
(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
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
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
N-[2-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-2-oxoethyl]-4-(2-hydroxypropoxy)-3-methoxybenzamide
CID 131981947
1-[4-tert-butyl-6-(4-fluoro-3-methylphenyl)-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]butane-1,4-dione
CID 167601027
1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-(3-methoxy-4-nitrophenyl)butane-1,4-dione
CID 167664309

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-(hydroxymethyl)butane-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-(hydroxymethyl)butane-1,4-dione (CID 167561694) is (2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(hydroxymethyl)butane-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-(hydroxymethyl)butane-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-(hydroxymethyl)butane-1,4-dione is COc1cc(C(=O)C[C@@H](CO)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-(hydroxymethyl)butane-1,4-dione?
The InChIKey is MAVRPQDGPDGSIW-IBGZPJMESA-N. The full InChI is InChI=1S/C27H28FNO7/c1-16-12-18(4-6-20(16)28)26-24(34-2)9-7-21(29-26)27(33)19(15-31)13-22(32)17-5-8-23(36-11-10-30)25(14-17)35-3/h4-9,12,14,19,30-31H,10-11,13,15H2,1-3H3/t19-/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-(hydroxymethyl)butane-1,4-dione?
(2S)-1-[6-(4-fluoro-3-methylphenyl)-5-methoxy-2-pyridinyl]-4-[4-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(hydroxymethyl)butane-1,4-dione has a molecular weight of 497.52 g/mol, XLogP of 3.65, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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-(hydroxymethyl)butane-1,4-dione is sourced from PubChem (CID 167561694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).