(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-5-enoic acid

C27H29FO5 — CID 70426479

IUPAC(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-5-enoic acid
SMILESCC(C)(C)c1oc(-c2ccccc2)c(-c2ccc(F)cc2)c1C/C=C(/O)CC(O)CC(=O)O
InChIInChI=1S/C27H29FO5/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/h4-13,21,29-30H,14-16H2,1-3H3,(H,31,32)/b20-13+
InChIKeyXZWVAQLLGNJIKF-DEDYPNTBSA-N
MW452.52 g/mol
LogP6.26
Rot. Bonds8

About (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-5-enoic acid

(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-5-enoic acid (PubChem CID 70426479) has the molecular formula C27H29FO5 and a molecular weight of 452.52 g/mol. Its IUPAC name is (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-5-enoic acid
PubChem CID70426479
Molecular FormulaC27H29FO5
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-5-enoic acid
SMILESCC(C)(C)c1oc(-c2ccccc2)c(-c2ccc(F)cc2)c1C/C=C(/O)CC(O)CC(=O)O
InChIInChI=1S/C27H29FO5/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/h4-13,21,29-30H,14-16H2,1-3H3,(H,31,32)/b20-13+
InChIKeyXZWVAQLLGNJIKF-DEDYPNTBSA-N
XLogP6.26
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 14500325
7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-5-hydroxy-3-oxohept-6-enoic acid
CID 57205646
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,5R)-7-[4-(anilinomethyl)-2-(4-fluorophenyl)-3-phenyl-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 59961985
4-[2-[1-ethyl-4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylpyrrol-3-yl]ethyl-hydroxyamino]-3-hydroxybutanoic acid
CID 19818474
(3R,5R)-7,7-dideuterio-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
CID 25165318
(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67279140
(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;zinc
CID 174650768
6-tert-butyl-3-methyl-4-phenyl-5-prop-2-enylpyran-2-one
CID 102405994
(3R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3-hydroxy-5-oxoheptanoic acid
CID 71751364
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;2,2,2-trifluoroacetic acid
CID 75202666

Frequently Asked Questions

What is the IUPAC name of (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-5-enoic acid?
The IUPAC name of (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-5-enoic acid (CID 70426479) is (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-5-enoic acid.
What is the SMILES notation for (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-5-enoic acid?
The canonical SMILES for (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-5-enoic acid is CC(C)(C)c1oc(-c2ccccc2)c(-c2ccc(F)cc2)c1C/C=C(/O)CC(O)CC(=O)O.
What is the InChIKey of (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-5-enoic acid?
The InChIKey is XZWVAQLLGNJIKF-DEDYPNTBSA-N. The full InChI is InChI=1S/C27H29FO5/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/h4-13,21,29-30H,14-16H2,1-3H3,(H,31,32)/b20-13+.
What are the key properties of (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-5-enoic acid?
(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-5-enoic acid has a molecular weight of 452.52 g/mol, XLogP of 6.26, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-5-enoic acid is sourced from PubChem (CID 70426479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).