7-[3-(4-fluoro-3-methylphenyl)-7-propan-2-yl-1-benzofuran-2-yl]-3-hydroxy-5-oxohept-6-enoic acid

C25H25FO5 — CID 67917944

IUPAC7-[3-(4-fluoro-3-methylphenyl)-7-propan-2-yl-1-benzofuran-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
SMILESCc1cc(-c2c(C=CC(=O)CC(O)CC(=O)O)oc3c(C(C)C)cccc23)ccc1F
InChIInChI=1S/C25H25FO5/c1-14(2)19-5-4-6-20-24(16-7-9-21(26)15(3)11-16)22(31-25(19)20)10-8-17(27)12-18(28)13-23(29)30/h4-11,14,18,28H,12-13H2,1-3H3,(H,29,30)
InChIKeyVPFQLIXWEAEMAI-UHFFFAOYSA-N
MW424.47 g/mol
LogP5.48
Rot. Bonds8

About 7-[3-(4-fluoro-3-methylphenyl)-7-propan-2-yl-1-benzofuran-2-yl]-3-hydroxy-5-oxohept-6-enoic acid

7-[3-(4-fluoro-3-methylphenyl)-7-propan-2-yl-1-benzofuran-2-yl]-3-hydroxy-5-oxohept-6-enoic acid (PubChem CID 67917944) has the molecular formula C25H25FO5 and a molecular weight of 424.47 g/mol. Its IUPAC name is 7-[3-(4-fluoro-3-methylphenyl)-7-propan-2-yl-1-benzofuran-2-yl]-3-hydroxy-5-oxohept-6-enoic acid.

Molecular Properties

Compound Name7-[3-(4-fluoro-3-methylphenyl)-7-propan-2-yl-1-benzofuran-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
PubChem CID67917944
Molecular FormulaC25H25FO5
Molecular Weight424.47 g/mol
Exact Mass424.17
IUPAC Name7-[3-(4-fluoro-3-methylphenyl)-7-propan-2-yl-1-benzofuran-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
SMILESCc1cc(-c2c(C=CC(=O)CC(O)CC(=O)O)oc3c(C(C)C)cccc23)ccc1F
InChIInChI=1S/C25H25FO5/c1-14(2)19-5-4-6-20-24(16-7-9-21(26)15(3)11-16)22(31-25(19)20)10-8-17(27)12-18(28)13-23(29)30/h4-11,14,18,28H,12-13H2,1-3H3,(H,29,30)
InChIKeyVPFQLIXWEAEMAI-UHFFFAOYSA-N
XLogP5.48
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(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
2-(4-fluoro-3-methylphenyl)-6-propan-2-ylphenol
CID 19094777
7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
CID 68879867
(3R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3-hydroxy-5-oxohept-6-enoic acid
CID 68879870
(3R,5S)-7-[4-(4-fluoro-3-methylphenyl)-6-phenyl-2-propan-2-yl-3-pyridinyl]-3,5-dihydroxyhept-6-enoic acid
CID 57056613
3-(2,3-dimethyl-1-benzofuran-7-yl)pentanedioic acid
CID 23468815
4-[2-[4-(4-fluoro-3-methylphenyl)-2-propan-2-ylquinolin-3-yl]ethenyl-hydroxyphosphoryl]-3-oxobutanoic acid
CID 57085769
4-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enylsulfanyl]-3-hydroxybutanoic acid
CID 70518909
[(2R)-3-carboxy-2-hydroxypropyl]-[3-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]prop-2-enoxy]-oxophosphanium
CID 67853155
(E,3R,5S)-8-[bis(4-fluoro-3-methylphenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoic acid
CID 88615212
(E)-7-[3-(4-fluorophenyl)-4-propan-2-yl-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 69364086
(3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid
CID 42073479

Frequently Asked Questions

What is the IUPAC name of 7-[3-(4-fluoro-3-methylphenyl)-7-propan-2-yl-1-benzofuran-2-yl]-3-hydroxy-5-oxohept-6-enoic acid?
The IUPAC name of 7-[3-(4-fluoro-3-methylphenyl)-7-propan-2-yl-1-benzofuran-2-yl]-3-hydroxy-5-oxohept-6-enoic acid (CID 67917944) is 7-[3-(4-fluoro-3-methylphenyl)-7-propan-2-yl-1-benzofuran-2-yl]-3-hydroxy-5-oxohept-6-enoic acid.
What is the SMILES notation for 7-[3-(4-fluoro-3-methylphenyl)-7-propan-2-yl-1-benzofuran-2-yl]-3-hydroxy-5-oxohept-6-enoic acid?
The canonical SMILES for 7-[3-(4-fluoro-3-methylphenyl)-7-propan-2-yl-1-benzofuran-2-yl]-3-hydroxy-5-oxohept-6-enoic acid is Cc1cc(-c2c(C=CC(=O)CC(O)CC(=O)O)oc3c(C(C)C)cccc23)ccc1F.
What is the InChIKey of 7-[3-(4-fluoro-3-methylphenyl)-7-propan-2-yl-1-benzofuran-2-yl]-3-hydroxy-5-oxohept-6-enoic acid?
The InChIKey is VPFQLIXWEAEMAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FO5/c1-14(2)19-5-4-6-20-24(16-7-9-21(26)15(3)11-16)22(31-25(19)20)10-8-17(27)12-18(28)13-23(29)30/h4-11,14,18,28H,12-13H2,1-3H3,(H,29,30).
What are the key properties of 7-[3-(4-fluoro-3-methylphenyl)-7-propan-2-yl-1-benzofuran-2-yl]-3-hydroxy-5-oxohept-6-enoic acid?
7-[3-(4-fluoro-3-methylphenyl)-7-propan-2-yl-1-benzofuran-2-yl]-3-hydroxy-5-oxohept-6-enoic acid has a molecular weight of 424.47 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(4-fluoro-3-methylphenyl)-7-propan-2-yl-1-benzofuran-2-yl]-3-hydroxy-5-oxohept-6-enoic acid is sourced from PubChem (CID 67917944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).