pentyl 2-ethoxy-3-oxo-2,4-diphenylbutanoate

C23H28O4 — CID 174941996

IUPACpentyl 2-ethoxy-3-oxo-2,4-diphenylbutanoate
SMILESCCCCCOC(=O)C(OCC)(C(=O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H28O4/c1-3-5-12-17-26-22(25)23(27-4-2,20-15-10-7-11-16-20)21(24)18-19-13-8-6-9-14-19/h6-11,13-16H,3-5,12,17-18H2,1-2H3
InChIKeyRAPLLRMWOXBPQD-UHFFFAOYSA-N
MW368.47 g/mol
LogP4.46
Rot. Bonds11

About pentyl 2-ethoxy-3-oxo-2,4-diphenylbutanoate

pentyl 2-ethoxy-3-oxo-2,4-diphenylbutanoate (PubChem CID 174941996) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is pentyl 2-ethoxy-3-oxo-2,4-diphenylbutanoate.

Molecular Properties

Compound Namepentyl 2-ethoxy-3-oxo-2,4-diphenylbutanoate
PubChem CID174941996
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Namepentyl 2-ethoxy-3-oxo-2,4-diphenylbutanoate
SMILESCCCCCOC(=O)C(OCC)(C(=O)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H28O4/c1-3-5-12-17-26-22(25)23(27-4-2,20-15-10-7-11-16-20)21(24)18-19-13-8-6-9-14-19/h6-11,13-16H,3-5,12,17-18H2,1-2H3
InChIKeyRAPLLRMWOXBPQD-UHFFFAOYSA-N
XLogP4.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentyl 2-oxo-3-phenylpropanoate
CID 22404239
octadecyl 2,2-diethoxy-3-oxo-3-phenylpropanoate
CID 70622951
octyl 2-phenylacetate;oxophosphanium
CID 160645862
butyl 2,2-dibromo-2-phenylacetate
CID 67401521
hexyl 3-methoxy-2,2-diphenylpropanoate
CID 137478928
1-O-nonyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703205
1-O-octyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703204
1-O-heptadecyl 3-O-(3-phenylpropyl) 2,2-diethylpropanedioate
CID 91710104
hexyl 2-hydroxy-4,4-dimethyl-2-phenylpentanoate
CID 141071609
1-O-dodecyl 3-O-(2-phenylethyl) 2,2-diethylpropanedioate
CID 91703207
dibutyl 2-chloro-2-phenylpropanedioate
CID 19073801
butyl 3-amino-2-hydroxy-2-phenylpropanoate
CID 54483701

Frequently Asked Questions

What is the IUPAC name of pentyl 2-ethoxy-3-oxo-2,4-diphenylbutanoate?
The IUPAC name of pentyl 2-ethoxy-3-oxo-2,4-diphenylbutanoate (CID 174941996) is pentyl 2-ethoxy-3-oxo-2,4-diphenylbutanoate.
What is the SMILES notation for pentyl 2-ethoxy-3-oxo-2,4-diphenylbutanoate?
The canonical SMILES for pentyl 2-ethoxy-3-oxo-2,4-diphenylbutanoate is CCCCCOC(=O)C(OCC)(C(=O)Cc1ccccc1)c1ccccc1.
What is the InChIKey of pentyl 2-ethoxy-3-oxo-2,4-diphenylbutanoate?
The InChIKey is RAPLLRMWOXBPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-3-5-12-17-26-22(25)23(27-4-2,20-15-10-7-11-16-20)21(24)18-19-13-8-6-9-14-19/h6-11,13-16H,3-5,12,17-18H2,1-2H3.
What are the key properties of pentyl 2-ethoxy-3-oxo-2,4-diphenylbutanoate?
pentyl 2-ethoxy-3-oxo-2,4-diphenylbutanoate has a molecular weight of 368.47 g/mol, XLogP of 4.46, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 2-ethoxy-3-oxo-2,4-diphenylbutanoate is sourced from PubChem (CID 174941996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).