methyl (E,3S,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate

C23H27FO4 — CID 134919075

IUPACmethyl (E,3S,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
SMILESCOC(=O)C[C@@H](O)C[C@H](O)/C=C/c1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C23H27FO4/c1-14-9-15(2)20(7-6-18(25)12-19(26)13-23(27)28-4)21(10-14)17-5-8-22(24)16(3)11-17/h5-11,18-19,25-26H,12-13H2,1-4H3/b7-6+/t18-,19+/m1/s1
InChIKeyXKMUKEXXOFFVSV-KAGICYHLSA-N
MW386.46 g/mol
LogP4.11
Rot. Bonds7

About methyl (E,3S,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate

methyl (E,3S,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate (PubChem CID 134919075) has the molecular formula C23H27FO4 and a molecular weight of 386.46 g/mol. Its IUPAC name is methyl (E,3S,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namemethyl (E,3S,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
PubChem CID134919075
Molecular FormulaC23H27FO4
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Namemethyl (E,3S,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
SMILESCOC(=O)C[C@@H](O)C[C@H](O)/C=C/c1c(C)cc(C)cc1-c1ccc(F)c(C)c1
InChIInChI=1S/C23H27FO4/c1-14-9-15(2)20(7-6-18(25)12-19(26)13-23(27)28-4)21(10-14)17-5-8-22(24)16(3)11-17/h5-11,18-19,25-26H,12-13H2,1-4H3/b7-6+/t18-,19+/m1/s1
InChIKeyXKMUKEXXOFFVSV-KAGICYHLSA-N
XLogP4.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (E,3S,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate with MolForge

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Related Compounds

L 645164
CID 6439709
(3R,5S,6E)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate
CID 56947033
(4R,6S)-6-[(E)-2-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one
CID 13553304
sodium (E,3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate
CID 23712445
(4R)-6-[2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethyl]-4-hydroxyoxan-2-one
CID 44296013
sodium (E,3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
CID 44332700
sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate
CID 45267440
sodium (E,3R,5S)-3,5-dihydroxy-7-[2-phenyl-4-(3-phenylpentan-3-yl)phenyl]hept-6-enoate
CID 45268278
sodium (E,3R,5S)-7-[2-(2-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate
CID 45268280
(4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one
CID 73351460
(4R,6S)-6-[(E)-2-[2-(3,5-dimethylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one
CID 73352930
(4R,6S)-6-[(E)-2-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]ethenyl]-4-methoxyoxan-2-one
CID 73354437

Frequently Asked Questions

What is the IUPAC name of methyl (E,3S,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of methyl (E,3S,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate (CID 134919075) is methyl (E,3S,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for methyl (E,3S,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for methyl (E,3S,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate is COC(=O)C[C@@H](O)C[C@H](O)/C=C/c1c(C)cc(C)cc1-c1ccc(F)c(C)c1.
What is the InChIKey of methyl (E,3S,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is XKMUKEXXOFFVSV-KAGICYHLSA-N. The full InChI is InChI=1S/C23H27FO4/c1-14-9-15(2)20(7-6-18(25)12-19(26)13-23(27)28-4)21(10-14)17-5-8-22(24)16(3)11-17/h5-11,18-19,25-26H,12-13H2,1-4H3/b7-6+/t18-,19+/m1/s1.
What are the key properties of methyl (E,3S,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate?
methyl (E,3S,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 386.46 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,3S,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 134919075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).