propan-2-yl 3-methyl-2-oxo-1-[(4-phenylphenyl)methyl]cyclopentane-1-carboxylate

C23H26O3 — CID 54332620

IUPACpropan-2-yl 3-methyl-2-oxo-1-[(4-phenylphenyl)methyl]cyclopentane-1-carboxylate
SMILESCC(C)OC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCC(C)C1=O
InChIInChI=1S/C23H26O3/c1-16(2)26-22(25)23(14-13-17(3)21(23)24)15-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,16-17H,13-15H2,1-3H3
InChIKeySZKIAWMLESUWMA-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.83
Rot. Bonds5

About propan-2-yl 3-methyl-2-oxo-1-[(4-phenylphenyl)methyl]cyclopentane-1-carboxylate

propan-2-yl 3-methyl-2-oxo-1-[(4-phenylphenyl)methyl]cyclopentane-1-carboxylate (PubChem CID 54332620) has the molecular formula C23H26O3 and a molecular weight of 350.46 g/mol. Its IUPAC name is propan-2-yl 3-methyl-2-oxo-1-[(4-phenylphenyl)methyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-methyl-2-oxo-1-[(4-phenylphenyl)methyl]cyclopentane-1-carboxylate
PubChem CID54332620
Molecular FormulaC23H26O3
Molecular Weight350.46 g/mol
Exact Mass350.19
IUPAC Namepropan-2-yl 3-methyl-2-oxo-1-[(4-phenylphenyl)methyl]cyclopentane-1-carboxylate
SMILESCC(C)OC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCC(C)C1=O
InChIInChI=1S/C23H26O3/c1-16(2)26-22(25)23(14-13-17(3)21(23)24)15-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,16-17H,13-15H2,1-3H3
InChIKeySZKIAWMLESUWMA-UHFFFAOYSA-N
XLogP4.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.83
H-Bond Donors ≤ 50
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 propan-2-yl 3-methyl-2-oxo-1-[(4-phenylphenyl)methyl]cyclopentane-1-carboxylate?
The IUPAC name of propan-2-yl 3-methyl-2-oxo-1-[(4-phenylphenyl)methyl]cyclopentane-1-carboxylate (CID 54332620) is propan-2-yl 3-methyl-2-oxo-1-[(4-phenylphenyl)methyl]cyclopentane-1-carboxylate.
What is the SMILES notation for propan-2-yl 3-methyl-2-oxo-1-[(4-phenylphenyl)methyl]cyclopentane-1-carboxylate?
The canonical SMILES for propan-2-yl 3-methyl-2-oxo-1-[(4-phenylphenyl)methyl]cyclopentane-1-carboxylate is CC(C)OC(=O)C1(Cc2ccc(-c3ccccc3)cc2)CCC(C)C1=O.
What is the InChIKey of propan-2-yl 3-methyl-2-oxo-1-[(4-phenylphenyl)methyl]cyclopentane-1-carboxylate?
The InChIKey is SZKIAWMLESUWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O3/c1-16(2)26-22(25)23(14-13-17(3)21(23)24)15-18-9-11-20(12-10-18)19-7-5-4-6-8-19/h4-12,16-17H,13-15H2,1-3H3.
What are the key properties of propan-2-yl 3-methyl-2-oxo-1-[(4-phenylphenyl)methyl]cyclopentane-1-carboxylate?
propan-2-yl 3-methyl-2-oxo-1-[(4-phenylphenyl)methyl]cyclopentane-1-carboxylate has a molecular weight of 350.46 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-methyl-2-oxo-1-[(4-phenylphenyl)methyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 54332620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).