ethane;methyl (2S)-3-[3-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate

C27H30FNO5 — CID 144688834

IUPACethane;methyl (2S)-3-[3-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate
SMILESCC.COC(=O)[C@@H](C)Cc1ccc2c(c1)OC(c1ccc(-c3cc(OC)ccc3F)cn1)CO2
InChIInChI=1S/C25H24FNO5.C2H6/c1-15(25(28)30-3)10-16-4-9-22-23(11-16)32-24(14-31-22)21-8-5-17(13-27-21)19-12-18(29-2)6-7-20(19)26;1-2/h4-9,11-13,15,24H,10,14H2,1-3H3;1-2H3/t15-,24?;/m0./s1
InChIKeyITKPSRAFZCIUKH-CVEPATRVSA-N
MW467.54 g/mol
LogP5.79
Rot. Bonds6

About ethane;methyl (2S)-3-[3-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate

ethane;methyl (2S)-3-[3-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate (PubChem CID 144688834) has the molecular formula C27H30FNO5 and a molecular weight of 467.54 g/mol. Its IUPAC name is ethane;methyl (2S)-3-[3-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethane;methyl (2S)-3-[3-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate
PubChem CID144688834
Molecular FormulaC27H30FNO5
Molecular Weight467.54 g/mol
Exact Mass467.21
IUPAC Nameethane;methyl (2S)-3-[3-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate
SMILESCC.COC(=O)[C@@H](C)Cc1ccc2c(c1)OC(c1ccc(-c3cc(OC)ccc3F)cn1)CO2
InChIInChI=1S/C25H24FNO5.C2H6/c1-15(25(28)30-3)10-16-4-9-22-23(11-16)32-24(14-31-22)21-8-5-17(13-27-21)19-12-18(29-2)6-7-20(19)26;1-2/h4-9,11-13,15,24H,10,14H2,1-3H3;1-2H3/t15-,24?;/m0./s1
InChIKeyITKPSRAFZCIUKH-CVEPATRVSA-N
XLogP5.79
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.54
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopropane;methyl 3-[3-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate
CID 144688778
cyclopropane;ethane;methyl 3-[3-[1-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2-hydroxyethoxy]-4-methylphenyl]-2-methylpropanoate
CID 144688901
3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-6-yl]propanoic acid
CID 118883151
cyclopropane;methyl 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate
CID 145377850
3-[2-[5-(2-fluoro-5-methoxyphenyl)pyrimidin-2-yl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 123692880
cyclopropane;methyl 3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate
CID 145011404
methyl (2S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
CID 146612331
methyl (2R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-6-yl]-2-methylpropanoate
CID 145014344
methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate
CID 141408566
3-[2-[3-fluoro-5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 144688790
methyl 3-cyclopropyl-3-[2-[5-(5-fluoro-2-methoxy-4-pyridinyl)-2-pyridinyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate
CID 118870715
1-[2-[5-(2-fluorophenyl)-2-pyridinyl]morpholin-4-yl]-2-[(4-methoxyphenyl)methyl-methylamino]ethanone
CID 127250400

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (2S)-3-[3-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate?
The IUPAC name of ethane;methyl (2S)-3-[3-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate (CID 144688834) is ethane;methyl (2S)-3-[3-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate.
What is the SMILES notation for ethane;methyl (2S)-3-[3-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate?
The canonical SMILES for ethane;methyl (2S)-3-[3-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate is CC.COC(=O)[C@@H](C)Cc1ccc2c(c1)OC(c1ccc(-c3cc(OC)ccc3F)cn1)CO2.
What is the InChIKey of ethane;methyl (2S)-3-[3-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate?
The InChIKey is ITKPSRAFZCIUKH-CVEPATRVSA-N. The full InChI is InChI=1S/C25H24FNO5.C2H6/c1-15(25(28)30-3)10-16-4-9-22-23(11-16)32-24(14-31-22)21-8-5-17(13-27-21)19-12-18(29-2)6-7-20(19)26;1-2/h4-9,11-13,15,24H,10,14H2,1-3H3;1-2H3/t15-,24?;/m0./s1.
What are the key properties of ethane;methyl (2S)-3-[3-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate?
ethane;methyl (2S)-3-[3-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate has a molecular weight of 467.54 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (2S)-3-[3-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoate is sourced from PubChem (CID 144688834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).