(4-formylphenyl) 2,5-diacetyloxybenzoate

C18H14O7 — CID 11624300

IUPAC(4-formylphenyl) 2,5-diacetyloxybenzoate
SMILESCC(=O)Oc1ccc(OC(C)=O)c(C(=O)Oc2ccc(C=O)cc2)c1
InChIInChI=1S/C18H14O7/c1-11(20)23-15-7-8-17(24-12(2)21)16(9-15)18(22)25-14-5-3-13(10-19)4-6-14/h3-10H,1-2H3
InChIKeyMIJDYEXDALGHQG-UHFFFAOYSA-N
MW342.30 g/mol
LogP2.57
Rot. Bonds5

About (4-formylphenyl) 2,5-diacetyloxybenzoate

(4-formylphenyl) 2,5-diacetyloxybenzoate (PubChem CID 11624300) has the molecular formula C18H14O7 and a molecular weight of 342.30 g/mol. Its IUPAC name is (4-formylphenyl) 2,5-diacetyloxybenzoate.

Molecular Properties

Compound Name(4-formylphenyl) 2,5-diacetyloxybenzoate
PubChem CID11624300
Molecular FormulaC18H14O7
Molecular Weight342.30 g/mol
Exact Mass342.07
IUPAC Name(4-formylphenyl) 2,5-diacetyloxybenzoate
SMILESCC(=O)Oc1ccc(OC(C)=O)c(C(=O)Oc2ccc(C=O)cc2)c1
InChIInChI=1S/C18H14O7/c1-11(20)23-15-7-8-17(24-12(2)21)16(9-15)18(22)25-14-5-3-13(10-19)4-6-14/h3-10H,1-2H3
InChIKeyMIJDYEXDALGHQG-UHFFFAOYSA-N
XLogP2.57
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3-acetyl-4-acetyloxyphenyl) acetate
CID 12746015
3-(2,5-diacetyloxyphenyl)but-2-enoic acid
CID 135121474
methyl 2-acetyloxy-5-methoxybenzoate
CID 131843602
phenyl 2-acetyloxy-5-methylbenzoate
CID 139745245
[4-acetyloxy-3-(2-chloroacetyl)phenyl] acetate
CID 24975107
[3-(4-formylphenyl)phenyl] acetate
CID 86180211
5-acetyloxy-2-formylbenzoic acid
CID 23035901
6-fluorohexyl 2,5-diacetyloxybenzoate
CID 23455031
methyl 2-(2,5-diacetyloxybenzoyl)benzoate
CID 67632321
[3-acetyloxy-4-(2,4-diacetyloxybenzoyl)phenyl] acetate
CID 86176236
[3-acetyloxy-4-[(E)-3-(3,4-diacetyloxyphenyl)prop-2-enoyl]phenyl] acetate
CID 15927207
(4-acetyloxyphenyl) 2,4-dimethoxybenzoate
CID 59769025

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) 2,5-diacetyloxybenzoate?
The IUPAC name of (4-formylphenyl) 2,5-diacetyloxybenzoate (CID 11624300) is (4-formylphenyl) 2,5-diacetyloxybenzoate.
What is the SMILES notation for (4-formylphenyl) 2,5-diacetyloxybenzoate?
The canonical SMILES for (4-formylphenyl) 2,5-diacetyloxybenzoate is CC(=O)Oc1ccc(OC(C)=O)c(C(=O)Oc2ccc(C=O)cc2)c1.
What is the InChIKey of (4-formylphenyl) 2,5-diacetyloxybenzoate?
The InChIKey is MIJDYEXDALGHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O7/c1-11(20)23-15-7-8-17(24-12(2)21)16(9-15)18(22)25-14-5-3-13(10-19)4-6-14/h3-10H,1-2H3.
What are the key properties of (4-formylphenyl) 2,5-diacetyloxybenzoate?
(4-formylphenyl) 2,5-diacetyloxybenzoate has a molecular weight of 342.30 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) 2,5-diacetyloxybenzoate is sourced from PubChem (CID 11624300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).