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

C27H34FNaO4 — CID 45270828

IUPACsodium (E,3R,5S)-7-[4-[3-(4-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate
SMILESCCC(CC)(c1ccc(F)cc1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c1.[Na+]
InChIInChI=1S/C27H35FO4.Na/c1-5-27(6-2,20-10-12-22(28)13-11-20)21-9-7-19(25(15-21)18(3)4)8-14-23(29)16-24(30)17-26(31)32;/h7-15,18,23-24,29-30H,5-6,16-17H2,1-4H3,(H,31,32);/q;+1/p-1/b14-8+;/t23-,24-;/m1./s1
InChIKeyUKQYWSZNBDTCGM-YNMPKEEJSA-M
MW464.55 g/mol
LogP1.32
Rot. Bonds11

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

sodium (E,3R,5S)-7-[4-[3-(4-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate (PubChem CID 45270828) has the molecular formula C27H34FNaO4 and a molecular weight of 464.55 g/mol. Its IUPAC name is sodium (E,3R,5S)-7-[4-[3-(4-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E,3R,5S)-7-[4-[3-(4-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate
PubChem CID45270828
Molecular FormulaC27H34FNaO4
Molecular Weight464.55 g/mol
Exact Mass464.23
IUPAC Namesodium (E,3R,5S)-7-[4-[3-(4-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate
SMILESCCC(CC)(c1ccc(F)cc1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c1.[Na+]
InChIInChI=1S/C27H35FO4.Na/c1-5-27(6-2,20-10-12-22(28)13-11-20)21-9-7-19(25(15-21)18(3)4)8-14-23(29)16-24(30)17-26(31)32;/h7-15,18,23-24,29-30H,5-6,16-17H2,1-4H3,(H,31,32);/q;+1/p-1/b14-8+;/t23-,24-;/m1./s1
InChIKeyUKQYWSZNBDTCGM-YNMPKEEJSA-M
XLogP1.32
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

L 645164
CID 6439709
(3R,5S,6E)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate
CID 56947033
sodium (E,3R,5S)-8-[bis(4-fluorophenyl)methylidene]-3,5-dihydroxy-9-methyldec-6-enoate
CID 23712445
sodium (E,3R,5S)-7-[2-(4-fluoro-3-methylphenyl)-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
CID 44332700
sodium (E,3R,5S)-7-[2-(4-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate
CID 45267440
sodium (E,3R,5S)-3,5-dihydroxy-7-[2-phenyl-4-(3-phenylpentan-3-yl)phenyl]hept-6-enoate
CID 45268278
sodium (E,3R,5S)-7-[2-(2-fluorophenyl)-4-(3-phenylpentan-3-yl)phenyl]-3,5-dihydroxyhept-6-enoate
CID 45268280
(4R,6S)-6-[(E)-2-[2-(4-fluorophenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one
CID 73351460
(4R,6S)-6-[(E)-2-[2-(4-fluoro-3,5-dimethylphenyl)-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one
CID 73356011
sodium (3R,5S,6E)-9,9-bis(4-fluorophenyl)-3,5-dihydroxy-8-methylnona-6,8-dienoate
CID 23712447
sodium (E,3R,5S)-3,5-dihydroxy-7-[4-(3-phenylpentan-3-yl)-2-propan-2-ylphenyl]hept-6-enoate
CID 45270842
sodium (E,3R,5S)-7-[4-[3-(2-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate
CID 45272563

Frequently Asked Questions

What is the IUPAC name of sodium (E,3R,5S)-7-[4-[3-(4-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E,3R,5S)-7-[4-[3-(4-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate (CID 45270828) is sodium (E,3R,5S)-7-[4-[3-(4-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E,3R,5S)-7-[4-[3-(4-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E,3R,5S)-7-[4-[3-(4-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate is CCC(CC)(c1ccc(F)cc1)c1ccc(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(C(C)C)c1.[Na+].
What is the InChIKey of sodium (E,3R,5S)-7-[4-[3-(4-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate?
The InChIKey is UKQYWSZNBDTCGM-YNMPKEEJSA-M. The full InChI is InChI=1S/C27H35FO4.Na/c1-5-27(6-2,20-10-12-22(28)13-11-20)21-9-7-19(25(15-21)18(3)4)8-14-23(29)16-24(30)17-26(31)32;/h7-15,18,23-24,29-30H,5-6,16-17H2,1-4H3,(H,31,32);/q;+1/p-1/b14-8+;/t23-,24-;/m1./s1.
What are the key properties of sodium (E,3R,5S)-7-[4-[3-(4-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate?
sodium (E,3R,5S)-7-[4-[3-(4-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate has a molecular weight of 464.55 g/mol, XLogP of 1.32, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E,3R,5S)-7-[4-[3-(4-fluorophenyl)pentan-3-yl]-2-propan-2-ylphenyl]-3,5-dihydroxyhept-6-enoate is sourced from PubChem (CID 45270828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).