2-[2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid

C21H19FO8 — CID 88926470

IUPAC2-[2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESC[C@H](C(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C21H19FO8/c1-12(14-7-8-15(16(22)9-14)13-5-3-2-4-6-13)19(26)30-18(25)11-21(29,20(27)28)10-17(23)24/h2-9,12,29H,10-11H2,1H3,(H,23,24)(H,27,28)/t12-,21?/m0/s1
InChIKeyXJCYFSKBJYFNSH-SXWUCCAISA-N
MW418.37 g/mol
LogP2.35
Rot. Bonds8

About 2-[2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 88926470) has the molecular formula C21H19FO8 and a molecular weight of 418.37 g/mol. Its IUPAC name is 2-[2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID88926470
Molecular FormulaC21H19FO8
Molecular Weight418.37 g/mol
Exact Mass418.11
IUPAC Name2-[2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESC[C@H](C(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C21H19FO8/c1-12(14-7-8-15(16(22)9-14)13-5-3-2-4-6-13)19(26)30-18(25)11-21(29,20(27)28)10-17(23)24/h2-9,12,29H,10-11H2,1H3,(H,23,24)(H,27,28)/t12-,21?/m0/s1
InChIKeyXJCYFSKBJYFNSH-SXWUCCAISA-N
XLogP2.35
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid (CID 88926470) is 2-[2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid is C[C@H](C(=O)OC(=O)CC(O)(CC(=O)O)C(=O)O)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 2-[2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is XJCYFSKBJYFNSH-SXWUCCAISA-N. The full InChI is InChI=1S/C21H19FO8/c1-12(14-7-8-15(16(22)9-14)13-5-3-2-4-6-13)19(26)30-18(25)11-21(29,20(27)28)10-17(23)24/h2-9,12,29H,10-11H2,1H3,(H,23,24)(H,27,28)/t12-,21?/m0/s1.
What are the key properties of 2-[2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 418.37 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-(3-fluoro-4-phenylphenyl)propanoyl]oxy-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 88926470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).