7-[(1S,2S,3R)-2-[2-(4-fluoro-3-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

C21H27FO4 — CID 22977958

IUPAC7-[(1S,2S,3R)-2-[2-(4-fluoro-3-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCc1cc(C=C[C@@H]2[C@H](O)CC(=O)[C@H]2CCCCCCC(=O)O)ccc1F
InChIInChI=1S/C21H27FO4/c1-14-12-15(9-11-18(14)22)8-10-17-16(19(23)13-20(17)24)6-4-2-3-5-7-21(25)26/h8-12,16-17,20,24H,2-7,13H2,1H3,(H,25,26)/t16-,17-,20+/m0/s1
InChIKeyUWIWWWDKOKFLNP-ABSDTBQOSA-N
MW362.44 g/mol
LogP4.14
Rot. Bonds9

About 7-[(1S,2S,3R)-2-[2-(4-fluoro-3-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid

7-[(1S,2S,3R)-2-[2-(4-fluoro-3-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (PubChem CID 22977958) has the molecular formula C21H27FO4 and a molecular weight of 362.44 g/mol. Its IUPAC name is 7-[(1S,2S,3R)-2-[2-(4-fluoro-3-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2S,3R)-2-[2-(4-fluoro-3-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
PubChem CID22977958
Molecular FormulaC21H27FO4
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name7-[(1S,2S,3R)-2-[2-(4-fluoro-3-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid
SMILESCc1cc(C=C[C@@H]2[C@H](O)CC(=O)[C@H]2CCCCCCC(=O)O)ccc1F
InChIInChI=1S/C21H27FO4/c1-14-12-15(9-11-18(14)22)8-10-17-16(19(23)13-20(17)24)6-4-2-3-5-7-21(25)26/h8-12,16-17,20,24H,2-7,13H2,1H3,(H,25,26)/t16-,17-,20+/m0/s1
InChIKeyUWIWWWDKOKFLNP-ABSDTBQOSA-N
XLogP4.14
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2S,3R)-2-[2-(4-fluoro-3-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,2S,3R)-2-[2-(4-fluoro-3-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid (CID 22977958) is 7-[(1S,2S,3R)-2-[2-(4-fluoro-3-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2S,3R)-2-[2-(4-fluoro-3-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2S,3R)-2-[2-(4-fluoro-3-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is Cc1cc(C=C[C@@H]2[C@H](O)CC(=O)[C@H]2CCCCCCC(=O)O)ccc1F.
What is the InChIKey of 7-[(1S,2S,3R)-2-[2-(4-fluoro-3-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
The InChIKey is UWIWWWDKOKFLNP-ABSDTBQOSA-N. The full InChI is InChI=1S/C21H27FO4/c1-14-12-15(9-11-18(14)22)8-10-17-16(19(23)13-20(17)24)6-4-2-3-5-7-21(25)26/h8-12,16-17,20,24H,2-7,13H2,1H3,(H,25,26)/t16-,17-,20+/m0/s1.
What are the key properties of 7-[(1S,2S,3R)-2-[2-(4-fluoro-3-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid?
7-[(1S,2S,3R)-2-[2-(4-fluoro-3-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid has a molecular weight of 362.44 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S,3R)-2-[2-(4-fluoro-3-methylphenyl)ethenyl]-3-hydroxy-5-oxocyclopentyl]heptanoic acid is sourced from PubChem (CID 22977958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).