2-[(3-bromo-5-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid

C11H10BrFO4 — CID 103973437

IUPAC2-[(3-bromo-5-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(Cc1cc(F)cc(Br)c1)C(=O)O
InChIInChI=1S/C11H10BrFO4/c1-17-11(16)9(10(14)15)4-6-2-7(12)5-8(13)3-6/h2-3,5,9H,4H2,1H3,(H,14,15)
InChIKeyKFSAMSNWEVFHJA-UHFFFAOYSA-N
MW305.10 g/mol
LogP2.00
Rot. Bonds4

About 2-[(3-bromo-5-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid

2-[(3-bromo-5-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid (PubChem CID 103973437) has the molecular formula C11H10BrFO4 and a molecular weight of 305.10 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid
PubChem CID103973437
Molecular FormulaC11H10BrFO4
Molecular Weight305.10 g/mol
Exact Mass303.97
IUPAC Name2-[(3-bromo-5-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(Cc1cc(F)cc(Br)c1)C(=O)O
InChIInChI=1S/C11H10BrFO4/c1-17-11(16)9(10(14)15)4-6-2-7(12)5-8(13)3-6/h2-3,5,9H,4H2,1H3,(H,14,15)
InChIKeyKFSAMSNWEVFHJA-UHFFFAOYSA-N
XLogP2.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.10
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(3-bromo-5-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid (CID 103973437) is 2-[(3-bromo-5-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid is COC(=O)C(Cc1cc(F)cc(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid?
The InChIKey is KFSAMSNWEVFHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO4/c1-17-11(16)9(10(14)15)4-6-2-7(12)5-8(13)3-6/h2-3,5,9H,4H2,1H3,(H,14,15).
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid?
2-[(3-bromo-5-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid has a molecular weight of 305.10 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenyl)methyl]-3-methoxy-3-oxopropanoic acid is sourced from PubChem (CID 103973437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).