7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-5-hydroxy-3-oxohept-6-enoic acid

C27H27FO5 — CID 57205646

IUPAC7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
SMILESCC(C)(C)c1oc(-c2ccccc2)c(-c2ccc(F)cc2)c1C=CC(O)CC(=O)CC(=O)O
InChIInChI=1S/C27H27FO5/c1-27(2,3)26-22(14-13-20(29)15-21(30)16-23(31)32)24(17-9-11-19(28)12-10-17)25(33-26)18-7-5-4-6-8-18/h4-14,20,29H,15-16H2,1-3H3,(H,31,32)
InChIKeySZAIQQSVWQEVPX-UHFFFAOYSA-N
MW450.51 g/mol
LogP5.86
Rot. Bonds8

About 7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-5-hydroxy-3-oxohept-6-enoic acid

7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-5-hydroxy-3-oxohept-6-enoic acid (PubChem CID 57205646) has the molecular formula C27H27FO5 and a molecular weight of 450.51 g/mol. Its IUPAC name is 7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-5-hydroxy-3-oxohept-6-enoic acid.

Molecular Properties

Compound Name7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
PubChem CID57205646
Molecular FormulaC27H27FO5
Molecular Weight450.51 g/mol
Exact Mass450.18
IUPAC Name7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
SMILESCC(C)(C)c1oc(-c2ccccc2)c(-c2ccc(F)cc2)c1C=CC(O)CC(=O)CC(=O)O
InChIInChI=1S/C27H27FO5/c1-27(2,3)26-22(14-13-20(29)15-21(30)16-23(31)32)24(17-9-11-19(28)12-10-17)25(33-26)18-7-5-4-6-8-18/h4-14,20,29H,15-16H2,1-3H3,(H,31,32)
InChIKeySZAIQQSVWQEVPX-UHFFFAOYSA-N
XLogP5.86
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.51
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14500325
(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-5-enoic acid
CID 70426479
1-[4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylfuran-3-yl]hept-1-ene-3,5-diol
CID 57227630
7-[4-(4-fluorophenyl)-1-oxo-2-propan-2-ylisoquinolin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 67923334
tert-butyl 7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
CID 53401363
tert-butyl (5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-5-hydroxy-3-oxohept-6-enoate
CID 69236475
7-[4-(4-fluorophenyl)-2,6-dimethyl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid
CID 67808580
(E,6S)-8-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-6-hydroxyoct-7-ene-2,4-dione
CID 58850460
(E)-7-[2-(4-fluorophenyl)-3-methoxy-4-methyl-6-propan-2-ylphenyl]-5-hydroxy-3-oxohept-6-enoic acid
CID 22404331
7-[4-(4-fluorophenyl)-5-(methoxymethyl)-1-methyl-6-oxo-2-propan-2-yl-3-pyridinyl]-5-hydroxy-3-oxohept-6-enoic acid
CID 67901119
7-[2-(4-fluorophenyl)-4-propan-2-ylpyrrolo[1,2-b]pyridazin-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 67920775
(E)-7-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 19900535

Frequently Asked Questions

What is the IUPAC name of 7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-5-hydroxy-3-oxohept-6-enoic acid?
The IUPAC name of 7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-5-hydroxy-3-oxohept-6-enoic acid (CID 57205646) is 7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-5-hydroxy-3-oxohept-6-enoic acid.
What is the SMILES notation for 7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-5-hydroxy-3-oxohept-6-enoic acid?
The canonical SMILES for 7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-5-hydroxy-3-oxohept-6-enoic acid is CC(C)(C)c1oc(-c2ccccc2)c(-c2ccc(F)cc2)c1C=CC(O)CC(=O)CC(=O)O.
What is the InChIKey of 7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-5-hydroxy-3-oxohept-6-enoic acid?
The InChIKey is SZAIQQSVWQEVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FO5/c1-27(2,3)26-22(14-13-20(29)15-21(30)16-23(31)32)24(17-9-11-19(28)12-10-17)25(33-26)18-7-5-4-6-8-18/h4-14,20,29H,15-16H2,1-3H3,(H,31,32).
What are the key properties of 7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-5-hydroxy-3-oxohept-6-enoic acid?
7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-5-hydroxy-3-oxohept-6-enoic acid has a molecular weight of 450.51 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-5-hydroxy-3-oxohept-6-enoic acid is sourced from PubChem (CID 57205646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).