(3R,5S)-7-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,5-dihydroxyhept-6-enoic acid

C21H23FO4 — CID 70356818

IUPAC(3R,5S)-7-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,5-dihydroxyhept-6-enoic acid
SMILESO=C(O)C[C@H](O)C[C@H](O)C=Cc1ccccc1CCc1ccc(F)cc1
InChIInChI=1S/C21H23FO4/c22-18-10-6-15(7-11-18)5-8-16-3-1-2-4-17(16)9-12-19(23)13-20(24)14-21(25)26/h1-4,6-7,9-12,19-20,23-24H,5,8,13-14H2,(H,25,26)/t19-,20-/m1/s1
InChIKeyPOWIPZQPARPVBW-WOJBJXKFSA-N
MW358.41 g/mol
LogP3.21
Rot. Bonds9

About (3R,5S)-7-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,5-dihydroxyhept-6-enoic acid

(3R,5S)-7-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,5-dihydroxyhept-6-enoic acid (PubChem CID 70356818) has the molecular formula C21H23FO4 and a molecular weight of 358.41 g/mol. Its IUPAC name is (3R,5S)-7-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,5-dihydroxyhept-6-enoic acid.

Molecular Properties

Compound Name(3R,5S)-7-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,5-dihydroxyhept-6-enoic acid
PubChem CID70356818
Molecular FormulaC21H23FO4
Molecular Weight358.41 g/mol
Exact Mass358.16
IUPAC Name(3R,5S)-7-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,5-dihydroxyhept-6-enoic acid
SMILESO=C(O)C[C@H](O)C[C@H](O)C=Cc1ccccc1CCc1ccc(F)cc1
InChIInChI=1S/C21H23FO4/c22-18-10-6-15(7-11-18)5-8-16-3-1-2-4-17(16)9-12-19(23)13-20(24)14-21(25)26/h1-4,6-7,9-12,19-20,23-24H,5,8,13-14H2,(H,25,26)/t19-,20-/m1/s1
InChIKeyPOWIPZQPARPVBW-WOJBJXKFSA-N
XLogP3.21
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(E,3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
CID 67279140
6-(4-fluorophenyl)-3-hydroxyhexanoic acid
CID 69088979
(3R,5R)-7-[2-(4-fluorophenyl)-5-[methyl-[(2-methylphenyl)methyl]carbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68796839
(E)-7-[2-[4-(4-fluorophenyl)phenyl]-4-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 70375361
(E)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;zinc
CID 174650768
(3R,5R)-7-[2-(4-fluorophenyl)-5-[(2-methylphenyl)methylcarbamoyl]-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid
CID 68798922
sodium;(3S,5R)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 172995871
sodium;7-[3-[(4-fluorophenyl)methyl]-2-bicyclo[3.2.2]non-2-enyl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173373928
sodium;(3R,5R)-7-[5-[benzyl(methyl)carbamoyl]-2-(4-fluorophenyl)-4-propan-2-ylpyrazol-3-yl]-3,5-dihydroxyhept-6-enoic acid;hydride
CID 173112035
(E,3R,5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 23628051
2-[2-(4-fluorophenyl)ethyl]benzoic acid
CID 22015801
(E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid;phosphoric acid
CID 75202663

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,5-dihydroxyhept-6-enoic acid?
The IUPAC name of (3R,5S)-7-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,5-dihydroxyhept-6-enoic acid (CID 70356818) is (3R,5S)-7-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,5-dihydroxyhept-6-enoic acid.
What is the SMILES notation for (3R,5S)-7-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,5-dihydroxyhept-6-enoic acid?
The canonical SMILES for (3R,5S)-7-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,5-dihydroxyhept-6-enoic acid is O=C(O)C[C@H](O)C[C@H](O)C=Cc1ccccc1CCc1ccc(F)cc1.
What is the InChIKey of (3R,5S)-7-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,5-dihydroxyhept-6-enoic acid?
The InChIKey is POWIPZQPARPVBW-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H23FO4/c22-18-10-6-15(7-11-18)5-8-16-3-1-2-4-17(16)9-12-19(23)13-20(24)14-21(25)26/h1-4,6-7,9-12,19-20,23-24H,5,8,13-14H2,(H,25,26)/t19-,20-/m1/s1.
What are the key properties of (3R,5S)-7-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,5-dihydroxyhept-6-enoic acid?
(3R,5S)-7-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,5-dihydroxyhept-6-enoic acid has a molecular weight of 358.41 g/mol, XLogP of 3.21, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-7-[2-[2-(4-fluorophenyl)ethyl]phenyl]-3,5-dihydroxyhept-6-enoic acid is sourced from PubChem (CID 70356818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).