propan-2-yl 2-methyl-4-oxo-5-(4-phenylphenyl)pentanoate

C21H24O3 — CID 137358713

IUPACpropan-2-yl 2-methyl-4-oxo-5-(4-phenylphenyl)pentanoate
SMILESCC(C)OC(=O)C(C)CC(=O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H24O3/c1-15(2)24-21(23)16(3)13-20(22)14-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,15-16H,13-14H2,1-3H3
InChIKeyPPTYFOUYQGQHRK-UHFFFAOYSA-N
MW324.42 g/mol
LogP4.44
Rot. Bonds7

About propan-2-yl 2-methyl-4-oxo-5-(4-phenylphenyl)pentanoate

propan-2-yl 2-methyl-4-oxo-5-(4-phenylphenyl)pentanoate (PubChem CID 137358713) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is propan-2-yl 2-methyl-4-oxo-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Namepropan-2-yl 2-methyl-4-oxo-5-(4-phenylphenyl)pentanoate
PubChem CID137358713
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Namepropan-2-yl 2-methyl-4-oxo-5-(4-phenylphenyl)pentanoate
SMILESCC(C)OC(=O)C(C)CC(=O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H24O3/c1-15(2)24-21(23)16(3)13-20(22)14-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,15-16H,13-14H2,1-3H3
InChIKeyPPTYFOUYQGQHRK-UHFFFAOYSA-N
XLogP4.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-methyl-4-oxo-5-(4-phenylphenyl)pentanoate?
The IUPAC name of propan-2-yl 2-methyl-4-oxo-5-(4-phenylphenyl)pentanoate (CID 137358713) is propan-2-yl 2-methyl-4-oxo-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for propan-2-yl 2-methyl-4-oxo-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for propan-2-yl 2-methyl-4-oxo-5-(4-phenylphenyl)pentanoate is CC(C)OC(=O)C(C)CC(=O)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of propan-2-yl 2-methyl-4-oxo-5-(4-phenylphenyl)pentanoate?
The InChIKey is PPTYFOUYQGQHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-15(2)24-21(23)16(3)13-20(22)14-17-9-11-19(12-10-17)18-7-5-4-6-8-18/h4-12,15-16H,13-14H2,1-3H3.
What are the key properties of propan-2-yl 2-methyl-4-oxo-5-(4-phenylphenyl)pentanoate?
propan-2-yl 2-methyl-4-oxo-5-(4-phenylphenyl)pentanoate has a molecular weight of 324.42 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-methyl-4-oxo-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 137358713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).