(E)-7-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]-3,5-dihydroxyhept-6-enoic acid

C32H36FNO6 — CID 67768412

IUPAC(E)-7-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c(OCc2ccccn2)c2c1CC(C)(C)O2
InChIInChI=1S/C32H36FNO6/c1-19(2)28-25(13-12-23(35)15-24(36)16-27(37)38)29(20-8-10-21(33)11-9-20)31(30-26(28)17-32(3,4)40-30)39-18-22-7-5-6-14-34-22/h5-14,19,23-24,35-36H,15-18H2,1-4H3,(H,37,38)/b13-12+
InChIKeyBAYQGQQCIBFKDL-OUKQBFOZSA-N
MW549.64 g/mol
LogP5.90
Rot. Bonds11

About (E)-7-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]-3,5-dihydroxyhept-6-enoic acid

(E)-7-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 67768412) has the molecular formula C32H36FNO6 and a molecular weight of 549.64 g/mol. Its IUPAC name is (E)-7-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID67768412
Molecular FormulaC32H36FNO6
Molecular Weight549.64 g/mol
Exact Mass549.25
IUPAC Name(E)-7-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]-3,5-dihydroxyhept-6-enoic acid
SMILESCC(C)c1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c(OCc2ccccn2)c2c1CC(C)(C)O2
InChIInChI=1S/C32H36FNO6/c1-19(2)28-25(13-12-23(35)15-24(36)16-27(37)38)29(20-8-10-21(33)11-9-20)31(30-26(28)17-32(3,4)40-30)39-18-22-7-5-6-14-34-22/h5-14,19,23-24,35-36H,15-18H2,1-4H3,(H,37,38)/b13-12+
InChIKeyBAYQGQQCIBFKDL-OUKQBFOZSA-N
XLogP5.90
TPSA109.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.64
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (E)-7-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]-3,5-dihydroxyhept-6-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-7-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (E)-7-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]-3,5-dihydroxyhept-6-enoic acid (CID 67768412) is (E)-7-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (E)-7-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (E)-7-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]-3,5-dihydroxyhept-6-enoic acid is CC(C)c1c(/C=C/C(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c(OCc2ccccn2)c2c1CC(C)(C)O2.
What is the InChIKey of (E)-7-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is BAYQGQQCIBFKDL-OUKQBFOZSA-N. The full InChI is InChI=1S/C32H36FNO6/c1-19(2)28-25(13-12-23(35)15-24(36)16-27(37)38)29(20-8-10-21(33)11-9-20)31(30-26(28)17-32(3,4)40-30)39-18-22-7-5-6-14-34-22/h5-14,19,23-24,35-36H,15-18H2,1-4H3,(H,37,38)/b13-12+.
What are the key properties of (E)-7-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]-3,5-dihydroxyhept-6-enoic acid?
(E)-7-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 549.64 g/mol, XLogP of 5.90, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 67768412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).