(E,3R,5S)-7-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]-3,5-dihydroxyhept-6-enoic acid

C22H25FO4 — CID 18637903

IUPAC(E,3R,5S)-7-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]-3,5-dihydroxyhept-6-enoic acid
SMILESCc1cccc(-c2cc(C)c(F)c(C)c2/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1
InChIInChI=1S/C22H25FO4/c1-13-5-4-6-16(9-13)20-10-14(2)22(23)15(3)19(20)8-7-17(24)11-18(25)12-21(26)27/h4-10,17-18,24-25H,11-12H2,1-3H3,(H,26,27)/b8-7+/t17-,18-/m1/s1
InChIKeyGFUUJYULMIYUJW-HNGSOEQISA-N
MW372.44 g/mol
LogP4.02
Rot. Bonds7

About (E,3R,5S)-7-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]-3,5-dihydroxyhept-6-enoic acid

(E,3R,5S)-7-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 18637903) has the molecular formula C22H25FO4 and a molecular weight of 372.44 g/mol. Its IUPAC name is (E,3R,5S)-7-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E,3R,5S)-7-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID18637903
Molecular FormulaC22H25FO4
Molecular Weight372.44 g/mol
Exact Mass372.17
IUPAC Name(E,3R,5S)-7-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]-3,5-dihydroxyhept-6-enoic acid
SMILESCc1cccc(-c2cc(C)c(F)c(C)c2/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1
InChIInChI=1S/C22H25FO4/c1-13-5-4-6-16(9-13)20-10-14(2)22(23)15(3)19(20)8-7-17(24)11-18(25)12-21(26)27/h4-10,17-18,24-25H,11-12H2,1-3H3,(H,26,27)/b8-7+/t17-,18-/m1/s1
InChIKeyGFUUJYULMIYUJW-HNGSOEQISA-N
XLogP4.02
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (E,3R,5S)-7-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]-3,5-dihydroxyhept-6-enoic acid with MolForge

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Related Compounds

4-[2-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid
CID 91327254
(3R,5S)-7-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 57056613
(3R,5S)-7-[4-(4-fluorophenyl)-6-(2-methylphenyl)-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 57112188
methyl (2S)-2-[[(3R,5R)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoyl]amino]-3-hydroxypropanoate
CID 54417663
(E,3R,5S)-8-[bis(4-fluoro-3-methylphenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoic acid
CID 88615212
(E,3R,5S)-7-(5,6-diphenyl-3-propan-2-ylpyridazin-4-yl)-3,5-dihydroxyhept-6-enoic acid
CID 57494130
2-acetamidoethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
CID 57233076
(E)-7-[2-(4-fluorophenyl)-5,7-dimethyl-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67920910
(3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-7-methyl-4-propan-2-yl-1-benzofuran-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67918174
3,5-dihydroxy-7-(3-methyl-5-phenyltriazol-4-yl)hept-6-enoic acid
CID 54449637
2,2-dimethylpropanoyloxymethyl (3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
CID 67861228
(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14500325

Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E,3R,5S)-7-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]-3,5-dihydroxyhept-6-enoic acid (CID 18637903) is (E,3R,5S)-7-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E,3R,5S)-7-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E,3R,5S)-7-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]-3,5-dihydroxyhept-6-enoic acid is Cc1cccc(-c2cc(C)c(F)c(C)c2/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1.
What is the InChIKey of (E,3R,5S)-7-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is GFUUJYULMIYUJW-HNGSOEQISA-N. The full InChI is InChI=1S/C22H25FO4/c1-13-5-4-6-16(9-13)20-10-14(2)22(23)15(3)19(20)8-7-17(24)11-18(25)12-21(26)27/h4-10,17-18,24-25H,11-12H2,1-3H3,(H,26,27)/b8-7+/t17-,18-/m1/s1.
What are the key properties of (E,3R,5S)-7-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]-3,5-dihydroxyhept-6-enoic acid?
(E,3R,5S)-7-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 372.44 g/mol, XLogP of 4.02, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[3-fluoro-2,4-dimethyl-6-(3-methylphenyl)phenyl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 18637903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).