benzyl 2,5-dioxo-5-(4-phenoxyphenyl)pentanoate

C24H20O5 — CID 134392663

IUPACbenzyl 2,5-dioxo-5-(4-phenoxyphenyl)pentanoate
SMILESO=C(CCC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H20O5/c25-22(15-16-23(26)24(27)28-17-18-7-3-1-4-8-18)19-11-13-21(14-12-19)29-20-9-5-2-6-10-20/h1-14H,15-17H2
InChIKeyRSBZWZFXGUUECM-UHFFFAOYSA-N
MW388.42 g/mol
LogP4.75
Rot. Bonds9

About benzyl 2,5-dioxo-5-(4-phenoxyphenyl)pentanoate

benzyl 2,5-dioxo-5-(4-phenoxyphenyl)pentanoate (PubChem CID 134392663) has the molecular formula C24H20O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is benzyl 2,5-dioxo-5-(4-phenoxyphenyl)pentanoate.

Molecular Properties

Compound Namebenzyl 2,5-dioxo-5-(4-phenoxyphenyl)pentanoate
PubChem CID134392663
Molecular FormulaC24H20O5
Molecular Weight388.42 g/mol
Exact Mass388.13
IUPAC Namebenzyl 2,5-dioxo-5-(4-phenoxyphenyl)pentanoate
SMILESO=C(CCC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H20O5/c25-22(15-16-23(26)24(27)28-17-18-7-3-1-4-8-18)19-11-13-21(14-12-19)29-20-9-5-2-6-10-20/h1-14H,15-17H2
InChIKeyRSBZWZFXGUUECM-UHFFFAOYSA-N
XLogP4.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

benzyl 2,8-dioxo-8-phenyloctanoate
CID 134392623
benzyl 4-(4-methoxyphenyl)-4-oxobutanoate
CID 14321218
2-fluoro-1-(4-phenoxyphenyl)ethanone
CID 141218544
4-hydroxy-1-(4-phenoxyphenyl)butan-1-one
CID 98016741
benzyl 6-amino-2-oxohexanoate
CID 175985284
3-methoxy-1-(4-phenoxyphenyl)propan-1-one
CID 82051058
1,7-bis(4-phenoxyphenyl)heptan-1-one
CID 130400108
1-[4-(4-acetylphenoxy)phenyl]-2-phenylethanone
CID 102402149
benzyl 5-methyl-2-oxohexanoate
CID 18370146
benzyl 2-oxo-8-phenyloctanoate
CID 18371042
benzyl 5-(4-methoxyphenyl)-2-oxopentanoate
CID 18370787
2-(4-ethylphenyl)-1-(4-phenoxyphenyl)ethanone
CID 158282990

Frequently Asked Questions

What is the IUPAC name of benzyl 2,5-dioxo-5-(4-phenoxyphenyl)pentanoate?
The IUPAC name of benzyl 2,5-dioxo-5-(4-phenoxyphenyl)pentanoate (CID 134392663) is benzyl 2,5-dioxo-5-(4-phenoxyphenyl)pentanoate.
What is the SMILES notation for benzyl 2,5-dioxo-5-(4-phenoxyphenyl)pentanoate?
The canonical SMILES for benzyl 2,5-dioxo-5-(4-phenoxyphenyl)pentanoate is O=C(CCC(=O)c1ccc(Oc2ccccc2)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2,5-dioxo-5-(4-phenoxyphenyl)pentanoate?
The InChIKey is RSBZWZFXGUUECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O5/c25-22(15-16-23(26)24(27)28-17-18-7-3-1-4-8-18)19-11-13-21(14-12-19)29-20-9-5-2-6-10-20/h1-14H,15-17H2.
What are the key properties of benzyl 2,5-dioxo-5-(4-phenoxyphenyl)pentanoate?
benzyl 2,5-dioxo-5-(4-phenoxyphenyl)pentanoate has a molecular weight of 388.42 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,5-dioxo-5-(4-phenoxyphenyl)pentanoate is sourced from PubChem (CID 134392663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).