methyl (2S,3R)-3-cyclopropyl-3-[4-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-3-oxopropyl]-3-hydroxyphenyl]-2-methylpropanoate

C30H31FO4 — CID 118637992

IUPACmethyl (2S,3R)-3-cyclopropyl-3-[4-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-3-oxopropyl]-3-hydroxyphenyl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@H](c1ccc(CCC(=O)c2ccc(-c3cc(C)ccc3F)cc2)c(O)c1)C1CC1
InChIInChI=1S/C30H31FO4/c1-18-4-14-26(31)25(16-18)20-5-7-21(8-6-20)27(32)15-13-22-9-12-24(17-28(22)33)29(23-10-11-23)19(2)30(34)35-3/h4-9,12,14,16-17,19,23,29,33H,10-11,13,15H2,1-3H3/t19-,29-/m0/s1
InChIKeyJYZYWAFJZYQUSV-SLQAJWMNSA-N
MW474.57 g/mol
LogP6.62
Rot. Bonds9

About methyl (2S,3R)-3-cyclopropyl-3-[4-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-3-oxopropyl]-3-hydroxyphenyl]-2-methylpropanoate

methyl (2S,3R)-3-cyclopropyl-3-[4-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-3-oxopropyl]-3-hydroxyphenyl]-2-methylpropanoate (PubChem CID 118637992) has the molecular formula C30H31FO4 and a molecular weight of 474.57 g/mol. Its IUPAC name is methyl (2S,3R)-3-cyclopropyl-3-[4-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-3-oxopropyl]-3-hydroxyphenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-cyclopropyl-3-[4-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-3-oxopropyl]-3-hydroxyphenyl]-2-methylpropanoate
PubChem CID118637992
Molecular FormulaC30H31FO4
Molecular Weight474.57 g/mol
Exact Mass474.22
IUPAC Namemethyl (2S,3R)-3-cyclopropyl-3-[4-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-3-oxopropyl]-3-hydroxyphenyl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@H](c1ccc(CCC(=O)c2ccc(-c3cc(C)ccc3F)cc2)c(O)c1)C1CC1
InChIInChI=1S/C30H31FO4/c1-18-4-14-26(31)25(16-18)20-5-7-21(8-6-20)27(32)15-13-22-9-12-24(17-28(22)33)29(23-10-11-23)19(2)30(34)35-3/h4-9,12,14,16-17,19,23,29,33H,10-11,13,15H2,1-3H3/t19-,29-/m0/s1
InChIKeyJYZYWAFJZYQUSV-SLQAJWMNSA-N
XLogP6.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.57
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

lithium;(3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;methyl (3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate;hydroxide
CID 159633460
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
3-(2-hydroxy-5-methylphenyl)-1-(4-methylphenyl)propan-1-one
CID 102344252
(2S,3R)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-2,3-dihydro-1,4-benzodioxin-6-yl]-2-methylpropanoic acid
CID 118638079
methyl (3R)-3-cyclopropyl-2-methyl-3-phenylpropanoate
CID 146351173
3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 118638062
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
methyl (2S,3R)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate
CID 90372421
methyl (2S)-3-cyclopropyl-3-(2-fluoro-3-hydroxyphenyl)-2-methylpropanoate
CID 130294321
[3-[(1R,2S)-1-cyclopropyl-3-methoxy-2-methyl-3-oxopropyl]phenyl] 3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoate
CID 164822894
methyl (2S,3R)-3-[2-[(4-chloro-2-fluorophenyl)-hydroxymethyl]-2,3-dihydro-1-benzofuran-6-yl]-3-cyclopropyl-2-methylpropanoate
CID 118865431

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-cyclopropyl-3-[4-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-3-oxopropyl]-3-hydroxyphenyl]-2-methylpropanoate?
The IUPAC name of methyl (2S,3R)-3-cyclopropyl-3-[4-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-3-oxopropyl]-3-hydroxyphenyl]-2-methylpropanoate (CID 118637992) is methyl (2S,3R)-3-cyclopropyl-3-[4-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-3-oxopropyl]-3-hydroxyphenyl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S,3R)-3-cyclopropyl-3-[4-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-3-oxopropyl]-3-hydroxyphenyl]-2-methylpropanoate?
The canonical SMILES for methyl (2S,3R)-3-cyclopropyl-3-[4-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-3-oxopropyl]-3-hydroxyphenyl]-2-methylpropanoate is COC(=O)[C@@H](C)[C@H](c1ccc(CCC(=O)c2ccc(-c3cc(C)ccc3F)cc2)c(O)c1)C1CC1.
What is the InChIKey of methyl (2S,3R)-3-cyclopropyl-3-[4-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-3-oxopropyl]-3-hydroxyphenyl]-2-methylpropanoate?
The InChIKey is JYZYWAFJZYQUSV-SLQAJWMNSA-N. The full InChI is InChI=1S/C30H31FO4/c1-18-4-14-26(31)25(16-18)20-5-7-21(8-6-20)27(32)15-13-22-9-12-24(17-28(22)33)29(23-10-11-23)19(2)30(34)35-3/h4-9,12,14,16-17,19,23,29,33H,10-11,13,15H2,1-3H3/t19-,29-/m0/s1.
What are the key properties of methyl (2S,3R)-3-cyclopropyl-3-[4-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-3-oxopropyl]-3-hydroxyphenyl]-2-methylpropanoate?
methyl (2S,3R)-3-cyclopropyl-3-[4-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-3-oxopropyl]-3-hydroxyphenyl]-2-methylpropanoate has a molecular weight of 474.57 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-cyclopropyl-3-[4-[3-[4-(2-fluoro-5-methylphenyl)phenyl]-3-oxopropyl]-3-hydroxyphenyl]-2-methylpropanoate is sourced from PubChem (CID 118637992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).