3-(3,4-dibenzoyloxyphenyl)propanoic acid

C23H18O6 — CID 19097459

IUPAC3-(3,4-dibenzoyloxyphenyl)propanoic acid
SMILESO=C(O)CCc1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1
InChIInChI=1S/C23H18O6/c24-21(25)14-12-16-11-13-19(28-22(26)17-7-3-1-4-8-17)20(15-16)29-23(27)18-9-5-2-6-10-18/h1-11,13,15H,12,14H2,(H,24,25)
InChIKeyJAQCDXSAAMVJCZ-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.14
Rot. Bonds7

About 3-(3,4-dibenzoyloxyphenyl)propanoic acid

3-(3,4-dibenzoyloxyphenyl)propanoic acid (PubChem CID 19097459) has the molecular formula C23H18O6 and a molecular weight of 390.39 g/mol. Its IUPAC name is 3-(3,4-dibenzoyloxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dibenzoyloxyphenyl)propanoic acid
PubChem CID19097459
Molecular FormulaC23H18O6
Molecular Weight390.39 g/mol
Exact Mass390.11
IUPAC Name3-(3,4-dibenzoyloxyphenyl)propanoic acid
SMILESO=C(O)CCc1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1
InChIInChI=1S/C23H18O6/c24-21(25)14-12-16-11-13-19(28-22(26)17-7-3-1-4-8-17)20(15-16)29-23(27)18-9-5-2-6-10-18/h1-11,13,15H,12,14H2,(H,24,25)
InChIKeyJAQCDXSAAMVJCZ-UHFFFAOYSA-N
XLogP4.14
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-aminoethyl)-2-methoxyphenyl] benzoate
CID 14622436
[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
CID 171345656
[3-benzoyloxy-2-iodo-5-(2-phenylethyl)phenyl] benzoate
CID 24766894
3-[3,4-bis[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxy]phenyl]propanoic acid
CID 23387524
3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 20985123
3-(3-methoxy-4-phenylmethoxyphenyl)propanoic acid
CID 2752415
[4-[4-ethoxycarbonyl-7-(3-methoxy-4-methylphenyl)-3,5-dioxoheptyl]-2-methoxyphenyl] benzoate
CID 162094222
3-[3,4-di(propan-2-yloxy)phenyl]propanoic acid
CID 82050366
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
(5-benzoyloxy-4-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl) benzoate
CID 174180148
3-(4-methoxycarbonylphenyl)propanoic acid
CID 22716688
(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
CID 100914359

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dibenzoyloxyphenyl)propanoic acid?
The IUPAC name of 3-(3,4-dibenzoyloxyphenyl)propanoic acid (CID 19097459) is 3-(3,4-dibenzoyloxyphenyl)propanoic acid.
What is the SMILES notation for 3-(3,4-dibenzoyloxyphenyl)propanoic acid?
The canonical SMILES for 3-(3,4-dibenzoyloxyphenyl)propanoic acid is O=C(O)CCc1ccc(OC(=O)c2ccccc2)c(OC(=O)c2ccccc2)c1.
What is the InChIKey of 3-(3,4-dibenzoyloxyphenyl)propanoic acid?
The InChIKey is JAQCDXSAAMVJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O6/c24-21(25)14-12-16-11-13-19(28-22(26)17-7-3-1-4-8-17)20(15-16)29-23(27)18-9-5-2-6-10-18/h1-11,13,15H,12,14H2,(H,24,25).
What are the key properties of 3-(3,4-dibenzoyloxyphenyl)propanoic acid?
3-(3,4-dibenzoyloxyphenyl)propanoic acid has a molecular weight of 390.39 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dibenzoyloxyphenyl)propanoic acid is sourced from PubChem (CID 19097459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).