methyl 2-[2-(3-bromo-2-fluorophenyl)-1H-inden-1-yl]-4-methoxy-3-oxobutanoate

C21H18BrFO4 — CID 150908254

IUPACmethyl 2-[2-(3-bromo-2-fluorophenyl)-1H-inden-1-yl]-4-methoxy-3-oxobutanoate
SMILESCOCC(=O)C(C(=O)OC)C1C(c2cccc(Br)c2F)=Cc2ccccc21
InChIInChI=1S/C21H18BrFO4/c1-26-11-17(24)19(21(25)27-2)18-13-7-4-3-6-12(13)10-15(18)14-8-5-9-16(22)20(14)23/h3-10,18-19H,11H2,1-2H3
InChIKeyLBLDSINKYYZADU-UHFFFAOYSA-N
MW433.27 g/mol
LogP4.23
Rot. Bonds6

About methyl 2-[2-(3-bromo-2-fluorophenyl)-1H-inden-1-yl]-4-methoxy-3-oxobutanoate

methyl 2-[2-(3-bromo-2-fluorophenyl)-1H-inden-1-yl]-4-methoxy-3-oxobutanoate (PubChem CID 150908254) has the molecular formula C21H18BrFO4 and a molecular weight of 433.27 g/mol. Its IUPAC name is methyl 2-[2-(3-bromo-2-fluorophenyl)-1H-inden-1-yl]-4-methoxy-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[2-(3-bromo-2-fluorophenyl)-1H-inden-1-yl]-4-methoxy-3-oxobutanoate
PubChem CID150908254
Molecular FormulaC21H18BrFO4
Molecular Weight433.27 g/mol
Exact Mass432.04
IUPAC Namemethyl 2-[2-(3-bromo-2-fluorophenyl)-1H-inden-1-yl]-4-methoxy-3-oxobutanoate
SMILESCOCC(=O)C(C(=O)OC)C1C(c2cccc(Br)c2F)=Cc2ccccc21
InChIInChI=1S/C21H18BrFO4/c1-26-11-17(24)19(21(25)27-2)18-13-7-4-3-6-12(13)10-15(18)14-8-5-9-16(22)20(14)23/h3-10,18-19H,11H2,1-2H3
InChIKeyLBLDSINKYYZADU-UHFFFAOYSA-N
XLogP4.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.27
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-bromo-2-fluorophenyl)-1H-inden-1-yl]-4-methoxy-3-oxobutanoate?
The IUPAC name of methyl 2-[2-(3-bromo-2-fluorophenyl)-1H-inden-1-yl]-4-methoxy-3-oxobutanoate (CID 150908254) is methyl 2-[2-(3-bromo-2-fluorophenyl)-1H-inden-1-yl]-4-methoxy-3-oxobutanoate.
What is the SMILES notation for methyl 2-[2-(3-bromo-2-fluorophenyl)-1H-inden-1-yl]-4-methoxy-3-oxobutanoate?
The canonical SMILES for methyl 2-[2-(3-bromo-2-fluorophenyl)-1H-inden-1-yl]-4-methoxy-3-oxobutanoate is COCC(=O)C(C(=O)OC)C1C(c2cccc(Br)c2F)=Cc2ccccc21.
What is the InChIKey of methyl 2-[2-(3-bromo-2-fluorophenyl)-1H-inden-1-yl]-4-methoxy-3-oxobutanoate?
The InChIKey is LBLDSINKYYZADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFO4/c1-26-11-17(24)19(21(25)27-2)18-13-7-4-3-6-12(13)10-15(18)14-8-5-9-16(22)20(14)23/h3-10,18-19H,11H2,1-2H3.
What are the key properties of methyl 2-[2-(3-bromo-2-fluorophenyl)-1H-inden-1-yl]-4-methoxy-3-oxobutanoate?
methyl 2-[2-(3-bromo-2-fluorophenyl)-1H-inden-1-yl]-4-methoxy-3-oxobutanoate has a molecular weight of 433.27 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-bromo-2-fluorophenyl)-1H-inden-1-yl]-4-methoxy-3-oxobutanoate is sourced from PubChem (CID 150908254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).