4-(4-heptoxybenzoyl)oxybenzoic acid

C21H24O5 — CID 14872348

IUPAC4-(4-heptoxybenzoyl)oxybenzoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H24O5/c1-2-3-4-5-6-15-25-18-11-9-17(10-12-18)21(24)26-19-13-7-16(8-14-19)20(22)23/h7-14H,2-6,15H2,1H3,(H,22,23)
InChIKeyOXPZAJCHZHFVJF-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.95
Rot. Bonds10

About 4-(4-heptoxybenzoyl)oxybenzoic acid

4-(4-heptoxybenzoyl)oxybenzoic acid (PubChem CID 14872348) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is 4-(4-heptoxybenzoyl)oxybenzoic acid.

Molecular Properties

Compound Name4-(4-heptoxybenzoyl)oxybenzoic acid
PubChem CID14872348
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name4-(4-heptoxybenzoyl)oxybenzoic acid
SMILESCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H24O5/c1-2-3-4-5-6-15-25-18-11-9-17(10-12-18)21(24)26-19-13-7-16(8-14-19)20(22)23/h7-14H,2-6,15H2,1H3,(H,22,23)
InChIKeyOXPZAJCHZHFVJF-UHFFFAOYSA-N
XLogP4.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(4-heptoxybenzoyl)oxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-[4-(4-decoxyphenyl)benzoyl]oxybenzoic acid
CID 15468091
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[4-[4-[4-(4-tetradecoxybenzoyl)oxybenzoyl]oxybenzoyl]phenoxy]carbonylphenyl] 4-tetradecoxybenzoate
CID 102299008

Frequently Asked Questions

What is the IUPAC name of 4-(4-heptoxybenzoyl)oxybenzoic acid?
The IUPAC name of 4-(4-heptoxybenzoyl)oxybenzoic acid (CID 14872348) is 4-(4-heptoxybenzoyl)oxybenzoic acid.
What is the SMILES notation for 4-(4-heptoxybenzoyl)oxybenzoic acid?
The canonical SMILES for 4-(4-heptoxybenzoyl)oxybenzoic acid is CCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-(4-heptoxybenzoyl)oxybenzoic acid?
The InChIKey is OXPZAJCHZHFVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O5/c1-2-3-4-5-6-15-25-18-11-9-17(10-12-18)21(24)26-19-13-7-16(8-14-19)20(22)23/h7-14H,2-6,15H2,1H3,(H,22,23).
What are the key properties of 4-(4-heptoxybenzoyl)oxybenzoic acid?
4-(4-heptoxybenzoyl)oxybenzoic acid has a molecular weight of 356.42 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-heptoxybenzoyl)oxybenzoic acid is sourced from PubChem (CID 14872348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).