(E,4S,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-phenoxypent-2-enoic acid

C17H15FO5 — CID 23749513

IUPAC(E,4S,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-phenoxypent-2-enoic acid
SMILESO=C(O)/C=C/[C@H](Oc1ccccc1)[C@@H](O)c1ccc(O)c(F)c1
InChIInChI=1S/C17H15FO5/c18-13-10-11(6-7-14(13)19)17(22)15(8-9-16(20)21)23-12-4-2-1-3-5-12/h1-10,15,17,19,22H,(H,20,21)/b9-8+/t15-,17-/m0/s1
InChIKeyWVBGZVKITBZMQN-QFTYNREVSA-N
MW318.30 g/mol
LogP2.65
Rot. Bonds6

About (E,4S,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-phenoxypent-2-enoic acid

(E,4S,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-phenoxypent-2-enoic acid (PubChem CID 23749513) has the molecular formula C17H15FO5 and a molecular weight of 318.30 g/mol. Its IUPAC name is (E,4S,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-phenoxypent-2-enoic acid.

Molecular Properties

Compound Name(E,4S,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-phenoxypent-2-enoic acid
PubChem CID23749513
Molecular FormulaC17H15FO5
Molecular Weight318.30 g/mol
Exact Mass318.09
IUPAC Name(E,4S,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-phenoxypent-2-enoic acid
SMILESO=C(O)/C=C/[C@H](Oc1ccccc1)[C@@H](O)c1ccc(O)c(F)c1
InChIInChI=1S/C17H15FO5/c18-13-10-11(6-7-14(13)19)17(22)15(8-9-16(20)21)23-12-4-2-1-3-5-12/h1-10,15,17,19,22H,(H,20,21)/b9-8+/t15-,17-/m0/s1
InChIKeyWVBGZVKITBZMQN-QFTYNREVSA-N
XLogP2.65
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,4S,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-phenoxypent-2-enoic acid?
The IUPAC name of (E,4S,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-phenoxypent-2-enoic acid (CID 23749513) is (E,4S,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-phenoxypent-2-enoic acid.
What is the SMILES notation for (E,4S,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-phenoxypent-2-enoic acid?
The canonical SMILES for (E,4S,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-phenoxypent-2-enoic acid is O=C(O)/C=C/[C@H](Oc1ccccc1)[C@@H](O)c1ccc(O)c(F)c1.
What is the InChIKey of (E,4S,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-phenoxypent-2-enoic acid?
The InChIKey is WVBGZVKITBZMQN-QFTYNREVSA-N. The full InChI is InChI=1S/C17H15FO5/c18-13-10-11(6-7-14(13)19)17(22)15(8-9-16(20)21)23-12-4-2-1-3-5-12/h1-10,15,17,19,22H,(H,20,21)/b9-8+/t15-,17-/m0/s1.
What are the key properties of (E,4S,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-phenoxypent-2-enoic acid?
(E,4S,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-phenoxypent-2-enoic acid has a molecular weight of 318.30 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4S,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-phenoxypent-2-enoic acid is sourced from PubChem (CID 23749513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).