3,4-dibenzoyloxy-5-methoxybenzoic acid

C22H16O7 — CID 90121898

IUPAC3,4-dibenzoyloxy-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C22H16O7/c1-27-17-12-16(20(23)24)13-18(28-21(25)14-8-4-2-5-9-14)19(17)29-22(26)15-10-6-3-7-11-15/h2-13H,1H3,(H,23,24)
InChIKeyLMRXUVWBKMOZHM-UHFFFAOYSA-N
MW392.36 g/mol
LogP3.83
Rot. Bonds6

About 3,4-dibenzoyloxy-5-methoxybenzoic acid

3,4-dibenzoyloxy-5-methoxybenzoic acid (PubChem CID 90121898) has the molecular formula C22H16O7 and a molecular weight of 392.36 g/mol. Its IUPAC name is 3,4-dibenzoyloxy-5-methoxybenzoic acid.

Molecular Properties

Compound Name3,4-dibenzoyloxy-5-methoxybenzoic acid
PubChem CID90121898
Molecular FormulaC22H16O7
Molecular Weight392.36 g/mol
Exact Mass392.09
IUPAC Name3,4-dibenzoyloxy-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C22H16O7/c1-27-17-12-16(20(23)24)13-18(28-21(25)14-8-4-2-5-9-14)19(17)29-22(26)15-10-6-3-7-11-15/h2-13H,1H3,(H,23,24)
InChIKeyLMRXUVWBKMOZHM-UHFFFAOYSA-N
XLogP3.83
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
CID 171345656
[4-[(Z)-1-ethenoxyprop-1-enyl]-2,6-dimethoxyphenyl] benzoate
CID 138636350
(2-benzoyl-4,6-dimethoxyphenyl) benzoate
CID 141250031
[4-(furan-2-yl)-2,6-dimethoxyphenyl] benzoate
CID 58431996
(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
[4-[2-(2,6-dimethoxyphenoxy)-3-hydroxypropanoyl]-2,6-dimethoxyphenyl] benzoate
CID 100998359
(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932
(2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate
CID 102303506
(2-benzoyl-4,5-dimethoxyphenyl) benzoate
CID 141249986
(4-benzoylphenyl) 3,4,5-trimethoxybenzoate
CID 2678942
(2-benzoyloxy-3-tert-butyl-5-methylphenyl) benzoate
CID 59400552
(2-acetyl-3-methoxyphenyl) benzoate
CID 14572161

Frequently Asked Questions

What is the IUPAC name of 3,4-dibenzoyloxy-5-methoxybenzoic acid?
The IUPAC name of 3,4-dibenzoyloxy-5-methoxybenzoic acid (CID 90121898) is 3,4-dibenzoyloxy-5-methoxybenzoic acid.
What is the SMILES notation for 3,4-dibenzoyloxy-5-methoxybenzoic acid?
The canonical SMILES for 3,4-dibenzoyloxy-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(OC(=O)c2ccccc2)c1OC(=O)c1ccccc1.
What is the InChIKey of 3,4-dibenzoyloxy-5-methoxybenzoic acid?
The InChIKey is LMRXUVWBKMOZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O7/c1-27-17-12-16(20(23)24)13-18(28-21(25)14-8-4-2-5-9-14)19(17)29-22(26)15-10-6-3-7-11-15/h2-13H,1H3,(H,23,24).
What are the key properties of 3,4-dibenzoyloxy-5-methoxybenzoic acid?
3,4-dibenzoyloxy-5-methoxybenzoic acid has a molecular weight of 392.36 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dibenzoyloxy-5-methoxybenzoic acid is sourced from PubChem (CID 90121898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).