[2-(3-oxobutyl)phenyl] benzoate

C17H16O3 — CID 143135304

IUPAC[2-(3-oxobutyl)phenyl] benzoate
SMILESCC(=O)CCc1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C17H16O3/c1-13(18)11-12-14-7-5-6-10-16(14)20-17(19)15-8-3-2-4-9-15/h2-10H,11-12H2,1H3
InChIKeyNRVJDXLZDKHITI-UHFFFAOYSA-N
MW268.31 g/mol
LogP3.43
Rot. Bonds5

About [2-(3-oxobutyl)phenyl] benzoate

[2-(3-oxobutyl)phenyl] benzoate (PubChem CID 143135304) has the molecular formula C17H16O3 and a molecular weight of 268.31 g/mol. Its IUPAC name is [2-(3-oxobutyl)phenyl] benzoate.

Molecular Properties

Compound Name[2-(3-oxobutyl)phenyl] benzoate
PubChem CID143135304
Molecular FormulaC17H16O3
Molecular Weight268.31 g/mol
Exact Mass268.11
IUPAC Name[2-(3-oxobutyl)phenyl] benzoate
SMILESCC(=O)CCc1ccccc1OC(=O)c1ccccc1
InChIInChI=1S/C17H16O3/c1-13(18)11-12-14-7-5-6-10-16(14)20-17(19)15-8-3-2-4-9-15/h2-10H,11-12H2,1H3
InChIKeyNRVJDXLZDKHITI-UHFFFAOYSA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665
[2-(2-oxopropoxy)phenyl] benzoate
CID 2142046
[2-[2-(1-iodoethoxy)-2-oxoethyl]phenyl] benzoate
CID 172566863
[2-(2-oxopropyl)phenyl] 3-chlorobenzoate
CID 687479
3-oxobutyl benzoate
CID 10899468
methyl 2-(3-oxobutyl)benzoate
CID 3237420
4-[3-(3-oxobutyl)azulen-1-yl]butan-2-one
CID 23624505
(2-acetyl-3-methoxyphenyl) benzoate
CID 14572161
(2-butyl-4-methylphenyl) benzoate
CID 70578345
[2-[2-[chloro(phenyl)methoxy]-2-oxoethyl]phenyl] benzoate
CID 172567177
(5-hydroxynaphthalen-1-yl) benzoate
CID 646429
(2-tert-butylphenyl) benzoate
CID 734595

Frequently Asked Questions

What is the IUPAC name of [2-(3-oxobutyl)phenyl] benzoate?
The IUPAC name of [2-(3-oxobutyl)phenyl] benzoate (CID 143135304) is [2-(3-oxobutyl)phenyl] benzoate.
What is the SMILES notation for [2-(3-oxobutyl)phenyl] benzoate?
The canonical SMILES for [2-(3-oxobutyl)phenyl] benzoate is CC(=O)CCc1ccccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-(3-oxobutyl)phenyl] benzoate?
The InChIKey is NRVJDXLZDKHITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3/c1-13(18)11-12-14-7-5-6-10-16(14)20-17(19)15-8-3-2-4-9-15/h2-10H,11-12H2,1H3.
What are the key properties of [2-(3-oxobutyl)phenyl] benzoate?
[2-(3-oxobutyl)phenyl] benzoate has a molecular weight of 268.31 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-oxobutyl)phenyl] benzoate is sourced from PubChem (CID 143135304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).