(2-benzoyloxy-3-butanoylphenyl) benzoate

C24H20O5 — CID 141250057

IUPAC(2-benzoyloxy-3-butanoylphenyl) benzoate
SMILESCCCC(=O)c1cccc(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C24H20O5/c1-2-10-20(25)19-15-9-16-21(28-23(26)17-11-5-3-6-12-17)22(19)29-24(27)18-13-7-4-8-14-18/h3-9,11-16H,2,10H2,1H3
InChIKeyAZMMLSZHWPDMNT-UHFFFAOYSA-N
MW388.42 g/mol
LogP5.11
Rot. Bonds7

About (2-benzoyloxy-3-butanoylphenyl) benzoate

(2-benzoyloxy-3-butanoylphenyl) benzoate (PubChem CID 141250057) has the molecular formula C24H20O5 and a molecular weight of 388.42 g/mol. Its IUPAC name is (2-benzoyloxy-3-butanoylphenyl) benzoate.

Molecular Properties

Compound Name(2-benzoyloxy-3-butanoylphenyl) benzoate
PubChem CID141250057
Molecular FormulaC24H20O5
Molecular Weight388.42 g/mol
Exact Mass388.13
IUPAC Name(2-benzoyloxy-3-butanoylphenyl) benzoate
SMILESCCCC(=O)c1cccc(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C24H20O5/c1-2-10-20(25)19-15-9-16-21(28-23(26)17-11-5-3-6-12-17)22(19)29-24(27)18-13-7-4-8-14-18/h3-9,11-16H,2,10H2,1H3
InChIKeyAZMMLSZHWPDMNT-UHFFFAOYSA-N
XLogP5.11
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.42
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-2-butanoylphenyl) benzoate
CID 141249988
(2-butanoyl-4,6-difluorophenyl) benzoate
CID 141250021
(3-butanoylphenyl) benzoate
CID 141249962
(2-methylphenyl) 2-benzoyloxybenzoate
CID 21306244
(5-hydroxynaphthalen-1-yl) benzoate
CID 646429
1-phenylbutan-1-one
CID 10315
(8-benzoyloxynaphthalen-1-yl) naphthalene-1-carboxylate
CID 175286070
1-phenylbutan-1-one;hydrobromide
CID 139638507
(2-tert-butylperoxy-3-methylphenyl) benzoate
CID 87432584
(3-prop-2-enoyloxy-2-tetradecoxyphenyl) benzoate
CID 173404141
methanethiol;1-phenylbutan-1-one
CID 143799522
molecular hydrogen;1-phenylbutan-1-one
CID 142208814

Frequently Asked Questions

What is the IUPAC name of (2-benzoyloxy-3-butanoylphenyl) benzoate?
The IUPAC name of (2-benzoyloxy-3-butanoylphenyl) benzoate (CID 141250057) is (2-benzoyloxy-3-butanoylphenyl) benzoate.
What is the SMILES notation for (2-benzoyloxy-3-butanoylphenyl) benzoate?
The canonical SMILES for (2-benzoyloxy-3-butanoylphenyl) benzoate is CCCC(=O)c1cccc(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1.
What is the InChIKey of (2-benzoyloxy-3-butanoylphenyl) benzoate?
The InChIKey is AZMMLSZHWPDMNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O5/c1-2-10-20(25)19-15-9-16-21(28-23(26)17-11-5-3-6-12-17)22(19)29-24(27)18-13-7-4-8-14-18/h3-9,11-16H,2,10H2,1H3.
What are the key properties of (2-benzoyloxy-3-butanoylphenyl) benzoate?
(2-benzoyloxy-3-butanoylphenyl) benzoate has a molecular weight of 388.42 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyloxy-3-butanoylphenyl) benzoate is sourced from PubChem (CID 141250057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).