4-formylbenzoate

C8H5O3- — CID 4289537

IUPAC4-formylbenzoate
SMILESO=Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)/p-1
InChIKeyGOUHYARYYWKXHS-UHFFFAOYSA-M
MW149.12 g/mol
LogP-0.14
Rot. Bonds2

About 4-formylbenzoate

4-formylbenzoate (PubChem CID 4289537) has the molecular formula C8H5O3- and a molecular weight of 149.12 g/mol. Its IUPAC name is 4-formylbenzoate.

Molecular Properties

Compound Name4-formylbenzoate
PubChem CID4289537
Molecular FormulaC8H5O3-
Molecular Weight149.12 g/mol
Exact Mass149.02
IUPAC Name4-formylbenzoate
SMILESO=Cc1ccc(C(=O)[O-])cc1
InChIInChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)/p-1
InChIKeyGOUHYARYYWKXHS-UHFFFAOYSA-M
XLogP-0.14
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.12
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-formylbenzoate 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-[2-(4-formylphenyl)-2-oxoacetyl]benzaldehyde
CID 641325
disodium;4-[2-(4-carboxylatophenyl)ethenyl]benzoate
CID 76562419
terephthalate;vanadium(4+)
CID 157213578
dipotassium;terephthalate
CID 25981
dilithium;terephthalate
CID 14361651
silver 4-ethenylbenzoate
CID 86649830
azanium;sodium;terephthalate
CID 18352242
azanium 4-formylbenzoic acid
CID 21271797
disodium;ethene;terephthalate
CID 175257755
4-formylbenzamide;methanamine
CID 144619239
disodium;4-(4-carboxylatobenzoyl)benzoate
CID 20554629
4-(4-chlorobenzoyl)benzaldehyde
CID 12925059

Frequently Asked Questions

What is the IUPAC name of 4-formylbenzoate?
The IUPAC name of 4-formylbenzoate (CID 4289537) is 4-formylbenzoate.
What is the SMILES notation for 4-formylbenzoate?
The canonical SMILES for 4-formylbenzoate is O=Cc1ccc(C(=O)[O-])cc1.
What is the InChIKey of 4-formylbenzoate?
The InChIKey is GOUHYARYYWKXHS-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11)/p-1.
What are the key properties of 4-formylbenzoate?
4-formylbenzoate has a molecular weight of 149.12 g/mol, XLogP of -0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-formylbenzoate is sourced from PubChem (CID 4289537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).