2-[4-[(2-oxocyclopentyl)methyl]-2-phenylphenyl]propanoic acid

C21H22O3 — CID 46911424

IUPAC2-[4-[(2-oxocyclopentyl)methyl]-2-phenylphenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC2CCCC2=O)cc1-c1ccccc1
InChIInChI=1S/C21H22O3/c1-14(21(23)24)18-11-10-15(12-17-8-5-9-20(17)22)13-19(18)16-6-3-2-4-7-16/h2-4,6-7,10-11,13-14,17H,5,8-9,12H2,1H3,(H,23,24)
InChIKeyDGJYBDOWQFCDHE-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.45
Rot. Bonds5

About 2-[4-[(2-oxocyclopentyl)methyl]-2-phenylphenyl]propanoic acid

2-[4-[(2-oxocyclopentyl)methyl]-2-phenylphenyl]propanoic acid (PubChem CID 46911424) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-[4-[(2-oxocyclopentyl)methyl]-2-phenylphenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2-oxocyclopentyl)methyl]-2-phenylphenyl]propanoic acid
PubChem CID46911424
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name2-[4-[(2-oxocyclopentyl)methyl]-2-phenylphenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC2CCCC2=O)cc1-c1ccccc1
InChIInChI=1S/C21H22O3/c1-14(21(23)24)18-11-10-15(12-17-8-5-9-20(17)22)13-19(18)16-6-3-2-4-7-16/h2-4,6-7,10-11,13-14,17H,5,8-9,12H2,1H3,(H,23,24)
InChIKeyDGJYBDOWQFCDHE-UHFFFAOYSA-N
XLogP4.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-oxocyclopentyl)methyl]-2-phenylphenyl]propanoic acid?
The IUPAC name of 2-[4-[(2-oxocyclopentyl)methyl]-2-phenylphenyl]propanoic acid (CID 46911424) is 2-[4-[(2-oxocyclopentyl)methyl]-2-phenylphenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(2-oxocyclopentyl)methyl]-2-phenylphenyl]propanoic acid?
The canonical SMILES for 2-[4-[(2-oxocyclopentyl)methyl]-2-phenylphenyl]propanoic acid is CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1-c1ccccc1.
What is the InChIKey of 2-[4-[(2-oxocyclopentyl)methyl]-2-phenylphenyl]propanoic acid?
The InChIKey is DGJYBDOWQFCDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-14(21(23)24)18-11-10-15(12-17-8-5-9-20(17)22)13-19(18)16-6-3-2-4-7-16/h2-4,6-7,10-11,13-14,17H,5,8-9,12H2,1H3,(H,23,24).
What are the key properties of 2-[4-[(2-oxocyclopentyl)methyl]-2-phenylphenyl]propanoic acid?
2-[4-[(2-oxocyclopentyl)methyl]-2-phenylphenyl]propanoic acid has a molecular weight of 322.40 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-oxocyclopentyl)methyl]-2-phenylphenyl]propanoic acid is sourced from PubChem (CID 46911424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).