(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]ethenyl]-4-hydroxyoxan-2-one

C32H34FNO5 — CID 67768883

IUPAC(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)cc2)c(OCc2ccccn2)c2c1CC(C)(C)O2
InChIInChI=1S/C32H34FNO5/c1-19(2)28-25(13-12-24-15-23(35)16-27(36)38-24)29(20-8-10-21(33)11-9-20)31(30-26(28)17-32(3,4)39-30)37-18-22-7-5-6-14-34-22/h5-14,19,23-24,35H,15-18H2,1-4H3/b13-12+/t23-,24-/m1/s1
InChIKeyOEEHNUYAHJJEQW-ZRBKFCMDSA-N
MW531.62 g/mol
LogP6.38
Rot. Bonds7

About (4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 67768883) has the molecular formula C32H34FNO5 and a molecular weight of 531.62 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID67768883
Molecular FormulaC32H34FNO5
Molecular Weight531.62 g/mol
Exact Mass531.24
IUPAC Name(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)cc2)c(OCc2ccccn2)c2c1CC(C)(C)O2
InChIInChI=1S/C32H34FNO5/c1-19(2)28-25(13-12-24-15-23(35)16-27(36)38-24)29(20-8-10-21(33)11-9-20)31(30-26(28)17-32(3,4)39-30)37-18-22-7-5-6-14-34-22/h5-14,19,23-24,35H,15-18H2,1-4H3/b13-12+/t23-,24-/m1/s1
InChIKeyOEEHNUYAHJJEQW-ZRBKFCMDSA-N
XLogP6.38
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]ethenyl]-4-hydroxyoxan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]ethenyl]-4-hydroxyoxan-2-one (CID 67768883) is (4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]ethenyl]-4-hydroxyoxan-2-one is CC(C)c1c(/C=C/[C@@H]2C[C@@H](O)CC(=O)O2)c(-c2ccc(F)cc2)c(OCc2ccccn2)c2c1CC(C)(C)O2.
What is the InChIKey of (4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is OEEHNUYAHJJEQW-ZRBKFCMDSA-N. The full InChI is InChI=1S/C32H34FNO5/c1-19(2)28-25(13-12-24-15-23(35)16-27(36)38-24)29(20-8-10-21(33)11-9-20)31(30-26(28)17-32(3,4)39-30)37-18-22-7-5-6-14-34-22/h5-14,19,23-24,35H,15-18H2,1-4H3/b13-12+/t23-,24-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 531.62 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-2,2-dimethyl-4-propan-2-yl-7-(pyridin-2-ylmethoxy)-3H-1-benzofuran-5-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 67768883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).