(E,3R,5S)-7-[4-[3-(3-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate

C27H34FO4- — CID 91934331

IUPAC(E,3R,5S)-7-[4-[3-(3-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate
SMILESCCC(CC)(c1cccc(F)c1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c1
InChIInChI=1S/C27H35FO4/c1-5-27(6-2,20-8-7-9-22(28)14-20)21-12-10-19(25(15-21)18(3)4)11-13-23(29)16-24(30)17-26(31)32/h7-15,18,23-24,29-30H,5-6,16-17H2,1-4H3,(H,31,32)/p-1/b13-11+/t23-,24-/m1/s1
InChIKeyQMPBQMYCTYCWCT-DGTKBQTJSA-M
MW441.56 g/mol
LogP4.32
Rot. Bonds11

About (E,3R,5S)-7-[4-[3-(3-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate

(E,3R,5S)-7-[4-[3-(3-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate (PubChem CID 91934331) has the molecular formula C27H34FO4- and a molecular weight of 441.56 g/mol. Its IUPAC name is (E,3R,5S)-7-[4-[3-(3-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Name(E,3R,5S)-7-[4-[3-(3-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate
PubChem CID91934331
Molecular FormulaC27H34FO4-
Molecular Weight441.56 g/mol
Exact Mass441.24
IUPAC Name(E,3R,5S)-7-[4-[3-(3-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate
SMILESCCC(CC)(c1cccc(F)c1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c1
InChIInChI=1S/C27H35FO4/c1-5-27(6-2,20-8-7-9-22(28)14-20)21-12-10-19(25(15-21)18(3)4)11-13-23(29)16-24(30)17-26(31)32/h7-15,18,23-24,29-30H,5-6,16-17H2,1-4H3,(H,31,32)/p-1/b13-11+/t23-,24-/m1/s1
InChIKeyQMPBQMYCTYCWCT-DGTKBQTJSA-M
XLogP4.32
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E,3R,5S)-7-[4-[3-(3-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of (E,3R,5S)-7-[4-[3-(3-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate (CID 91934331) is (E,3R,5S)-7-[4-[3-(3-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for (E,3R,5S)-7-[4-[3-(3-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for (E,3R,5S)-7-[4-[3-(3-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate is CCC(CC)(c1cccc(F)c1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c1.
What is the InChIKey of (E,3R,5S)-7-[4-[3-(3-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is QMPBQMYCTYCWCT-DGTKBQTJSA-M. The full InChI is InChI=1S/C27H35FO4/c1-5-27(6-2,20-8-7-9-22(28)14-20)21-12-10-19(25(15-21)18(3)4)11-13-23(29)16-24(30)17-26(31)32/h7-15,18,23-24,29-30H,5-6,16-17H2,1-4H3,(H,31,32)/p-1/b13-11+/t23-,24-/m1/s1.
What are the key properties of (E,3R,5S)-7-[4-[3-(3-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate?
(E,3R,5S)-7-[4-[3-(3-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 441.56 g/mol, XLogP of 4.32, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3R,5S)-7-[4-[3-(3-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 91934331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).