4-(4-propan-2-yloxybenzoyl)oxybenzoic acid

C17H16O5 — CID 54854478

IUPAC4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H16O5/c1-11(2)21-14-9-5-13(6-10-14)17(20)22-15-7-3-12(4-8-15)16(18)19/h3-11H,1-2H3,(H,18,19)
InChIKeyDFRZGLOHYRDVHY-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.39
Rot. Bonds5

About 4-(4-propan-2-yloxybenzoyl)oxybenzoic acid

4-(4-propan-2-yloxybenzoyl)oxybenzoic acid (PubChem CID 54854478) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-(4-propan-2-yloxybenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
PubChem CID54854478
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
SMILESCC(C)Oc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H16O5/c1-11(2)21-14-9-5-13(6-10-14)17(20)22-15-7-3-12(4-8-15)16(18)19/h3-11H,1-2H3,(H,18,19)
InChIKeyDFRZGLOHYRDVHY-UHFFFAOYSA-N
XLogP3.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 130452470
fluoro 4-propan-2-yloxybenzoate
CID 174701102
4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid
CID 163886316
4-(4-fluorobenzoyl)oxybenzoic acid
CID 54854967
[4-(4-propan-2-yloxyphenyl)sulfonylphenyl] 4-chlorobenzoate
CID 139644161
propan-2-yl 4-benzoyloxybenzoate
CID 17160844
propan-2-yl 3-(4-propan-2-yloxybenzoyl)oxybenzoate
CID 17162418
(3-formylphenyl) 4-propan-2-yloxybenzoate
CID 23011947
4-(4-carboxyphenoxy)carbonylbenzoic acid;4-(4-hydroxyphenyl)phenol
CID 69279827
4-[4-(hydroxymethyl)benzoyl]oxybenzoic acid
CID 89257139
[4-(4-propan-2-yloxyphenoxy)carbonylphenyl] 6-prop-1-ynylnaphthalene-2-carboxylate
CID 20645837
1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 142623829

Frequently Asked Questions

What is the IUPAC name of 4-(4-propan-2-yloxybenzoyl)oxybenzoic acid?
The IUPAC name of 4-(4-propan-2-yloxybenzoyl)oxybenzoic acid (CID 54854478) is 4-(4-propan-2-yloxybenzoyl)oxybenzoic acid.
What is the SMILES notation for 4-(4-propan-2-yloxybenzoyl)oxybenzoic acid?
The canonical SMILES for 4-(4-propan-2-yloxybenzoyl)oxybenzoic acid is CC(C)Oc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-propan-2-yloxybenzoyl)oxybenzoic acid?
The InChIKey is DFRZGLOHYRDVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-11(2)21-14-9-5-13(6-10-14)17(20)22-15-7-3-12(4-8-15)16(18)19/h3-11H,1-2H3,(H,18,19).
What are the key properties of 4-(4-propan-2-yloxybenzoyl)oxybenzoic acid?
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid has a molecular weight of 300.31 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propan-2-yloxybenzoyl)oxybenzoic acid is sourced from PubChem (CID 54854478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).