disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride

C10H11FNa2O4 — CID 174597525

IUPACdisodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
SMILESO=C(O)C(Cc1cccc(F)c1)C(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C10H9FO4.2Na.2H/c11-7-3-1-2-6(4-7)5-8(9(12)13)10(14)15;;;;/h1-4,8H,5H2,(H,12,13)(H,14,15);;;;/q;2*+1;2*-1
InChIKeyBDRQESBZUCDJNQ-UHFFFAOYSA-N
MW260.17 g/mol
LogP-4.61
Rot. Bonds4

About disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride

disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride (PubChem CID 174597525) has the molecular formula C10H11FNa2O4 and a molecular weight of 260.17 g/mol. Its IUPAC name is disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride.

Molecular Properties

Compound Namedisodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
PubChem CID174597525
Molecular FormulaC10H11FNa2O4
Molecular Weight260.17 g/mol
Exact Mass260.04
IUPAC Namedisodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
SMILESO=C(O)C(Cc1cccc(F)c1)C(=O)O.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C10H9FO4.2Na.2H/c11-7-3-1-2-6(4-7)5-8(9(12)13)10(14)15;;;;/h1-4,8H,5H2,(H,12,13)(H,14,15);;;;/q;2*+1;2*-1
InChIKeyBDRQESBZUCDJNQ-UHFFFAOYSA-N
XLogP-4.61
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.17
LogP ≤ 5-4.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008506
(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid
CID 172693012
(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid
CID 96723137
3-(3-fluorophenyl)-2-phosphonopropanoic acid
CID 152753781
(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane
CID 158527905
2-(diethylamino)-3-(3-fluorophenyl)propanoic acid
CID 83969897
(2R)-2-amino-3-(3-fluorophenyl)propanoic acid;(2R)-3-(3-fluorophenyl)-2-hydroxypropanoic acid
CID 158153122
2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
CID 155543413
2-bromo-3-(3-fluorophenyl)propanamide
CID 104512961
(2R)-2-amino-3-(3-fluorophenyl)propanamide
CID 102314592
3-(3-fluorophenyl)-2-pyridin-4-ylpropanoic acid
CID 104572700
(2S,3S)-3-azaniumyl-2-[(3-fluorophenyl)methyl]-4-hydroxy-4-oxobutanoate
CID 44587874

Frequently Asked Questions

What is the IUPAC name of disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride?
The IUPAC name of disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride (CID 174597525) is disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride.
What is the SMILES notation for disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride?
The canonical SMILES for disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride is O=C(O)C(Cc1cccc(F)c1)C(=O)O.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride?
The InChIKey is BDRQESBZUCDJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FO4.2Na.2H/c11-7-3-1-2-6(4-7)5-8(9(12)13)10(14)15;;;;/h1-4,8H,5H2,(H,12,13)(H,14,15);;;;/q;2*+1;2*-1.
What are the key properties of disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride?
disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride has a molecular weight of 260.17 g/mol, XLogP of -4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride is sourced from PubChem (CID 174597525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).