(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-6-enoic acid

C27H29FO5 — CID 14500325

IUPAC(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)(C)c1oc(-c2ccccc2)c(-c2ccc(F)cc2)c1/C=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/h4-14,20-21,29-30H,15-16H2,1-3H3,(H,31,32)/b14-13+
InChIKeyPXQAIALPCUYMOV-BUHFOSPRSA-N
MW452.52 g/mol
LogP5.65
Rot. Bonds8

About (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-6-enoic acid

(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 14500325) 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-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID14500325
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-6-enoic acid
SMILESCC(C)(C)c1oc(-c2ccccc2)c(-c2ccc(F)cc2)c1/C=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/h4-14,20-21,29-30H,15-16H2,1-3H3,(H,31,32)/b14-13+
InChIKeyPXQAIALPCUYMOV-BUHFOSPRSA-N
XLogP5.65
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 ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-6-enoic acid (CID 14500325) is (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)(C)c1oc(-c2ccccc2)c(-c2ccc(F)cc2)c1/C=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-6-enoic acid?
The InChIKey is PXQAIALPCUYMOV-BUHFOSPRSA-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/h4-14,20-21,29-30H,15-16H2,1-3H3,(H,31,32)/b14-13+.
What are the key properties of (E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-6-enoic acid?
(E)-7-[2-tert-butyl-4-(4-fluorophenyl)-5-phenylfuran-3-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 452.52 g/mol, XLogP of 5.65, 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-6-enoic acid is sourced from PubChem (CID 14500325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).