2-[(4-fluorophenyl)-(3-oxo-1,2-dihydroinden-2-yl)methyl]-4-methyl-3-oxopentanoic acid

C22H21FO4 — CID 21471509

IUPAC2-[(4-fluorophenyl)-(3-oxo-1,2-dihydroinden-2-yl)methyl]-4-methyl-3-oxopentanoic acid
SMILESCC(C)C(=O)C(C(=O)O)C(c1ccc(F)cc1)C1Cc2ccccc2C1=O
InChIInChI=1S/C22H21FO4/c1-12(2)20(24)19(22(26)27)18(13-7-9-15(23)10-8-13)17-11-14-5-3-4-6-16(14)21(17)25/h3-10,12,17-19H,11H2,1-2H3,(H,26,27)
InChIKeyOGSJMMFEXPAGRI-UHFFFAOYSA-N
MW368.40 g/mol
LogP3.89
Rot. Bonds6

About 2-[(4-fluorophenyl)-(3-oxo-1,2-dihydroinden-2-yl)methyl]-4-methyl-3-oxopentanoic acid

2-[(4-fluorophenyl)-(3-oxo-1,2-dihydroinden-2-yl)methyl]-4-methyl-3-oxopentanoic acid (PubChem CID 21471509) has the molecular formula C22H21FO4 and a molecular weight of 368.40 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)-(3-oxo-1,2-dihydroinden-2-yl)methyl]-4-methyl-3-oxopentanoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)-(3-oxo-1,2-dihydroinden-2-yl)methyl]-4-methyl-3-oxopentanoic acid
PubChem CID21471509
Molecular FormulaC22H21FO4
Molecular Weight368.40 g/mol
Exact Mass368.14
IUPAC Name2-[(4-fluorophenyl)-(3-oxo-1,2-dihydroinden-2-yl)methyl]-4-methyl-3-oxopentanoic acid
SMILESCC(C)C(=O)C(C(=O)O)C(c1ccc(F)cc1)C1Cc2ccccc2C1=O
InChIInChI=1S/C22H21FO4/c1-12(2)20(24)19(22(26)27)18(13-7-9-15(23)10-8-13)17-11-14-5-3-4-6-16(14)21(17)25/h3-10,12,17-19H,11H2,1-2H3,(H,26,27)
InChIKeyOGSJMMFEXPAGRI-UHFFFAOYSA-N
XLogP3.89
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.89
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-[(4-fluorophenyl)-(3-oxo-1,2-dihydroinden-2-yl)methyl]-4-methyl-3-oxopentanoic acid?
The IUPAC name of 2-[(4-fluorophenyl)-(3-oxo-1,2-dihydroinden-2-yl)methyl]-4-methyl-3-oxopentanoic acid (CID 21471509) is 2-[(4-fluorophenyl)-(3-oxo-1,2-dihydroinden-2-yl)methyl]-4-methyl-3-oxopentanoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)-(3-oxo-1,2-dihydroinden-2-yl)methyl]-4-methyl-3-oxopentanoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)-(3-oxo-1,2-dihydroinden-2-yl)methyl]-4-methyl-3-oxopentanoic acid is CC(C)C(=O)C(C(=O)O)C(c1ccc(F)cc1)C1Cc2ccccc2C1=O.
What is the InChIKey of 2-[(4-fluorophenyl)-(3-oxo-1,2-dihydroinden-2-yl)methyl]-4-methyl-3-oxopentanoic acid?
The InChIKey is OGSJMMFEXPAGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FO4/c1-12(2)20(24)19(22(26)27)18(13-7-9-15(23)10-8-13)17-11-14-5-3-4-6-16(14)21(17)25/h3-10,12,17-19H,11H2,1-2H3,(H,26,27).
What are the key properties of 2-[(4-fluorophenyl)-(3-oxo-1,2-dihydroinden-2-yl)methyl]-4-methyl-3-oxopentanoic acid?
2-[(4-fluorophenyl)-(3-oxo-1,2-dihydroinden-2-yl)methyl]-4-methyl-3-oxopentanoic acid has a molecular weight of 368.40 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)-(3-oxo-1,2-dihydroinden-2-yl)methyl]-4-methyl-3-oxopentanoic acid is sourced from PubChem (CID 21471509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).