(4-formylphenyl) 2-(4-formylphenyl)-2-oxoacetate

C16H10O5 — CID 91308324

IUPAC(4-formylphenyl) 2-(4-formylphenyl)-2-oxoacetate
SMILESO=Cc1ccc(OC(=O)C(=O)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C16H10O5/c17-9-11-1-5-13(6-2-11)15(19)16(20)21-14-7-3-12(10-18)4-8-14/h1-10H
InChIKeyVIHKPAMNLGQFCP-UHFFFAOYSA-N
MW282.25 g/mol
LogP2.10
Rot. Bonds5

About (4-formylphenyl) 2-(4-formylphenyl)-2-oxoacetate

(4-formylphenyl) 2-(4-formylphenyl)-2-oxoacetate (PubChem CID 91308324) has the molecular formula C16H10O5 and a molecular weight of 282.25 g/mol. Its IUPAC name is (4-formylphenyl) 2-(4-formylphenyl)-2-oxoacetate.

Molecular Properties

Compound Name(4-formylphenyl) 2-(4-formylphenyl)-2-oxoacetate
PubChem CID91308324
Molecular FormulaC16H10O5
Molecular Weight282.25 g/mol
Exact Mass282.05
IUPAC Name(4-formylphenyl) 2-(4-formylphenyl)-2-oxoacetate
SMILESO=Cc1ccc(OC(=O)C(=O)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C16H10O5/c17-9-11-1-5-13(6-2-11)15(19)16(20)21-14-7-3-12(10-18)4-8-14/h1-10H
InChIKeyVIHKPAMNLGQFCP-UHFFFAOYSA-N
XLogP2.10
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) 2-(4-formylphenyl)-2-oxoacetate?
The IUPAC name of (4-formylphenyl) 2-(4-formylphenyl)-2-oxoacetate (CID 91308324) is (4-formylphenyl) 2-(4-formylphenyl)-2-oxoacetate.
What is the SMILES notation for (4-formylphenyl) 2-(4-formylphenyl)-2-oxoacetate?
The canonical SMILES for (4-formylphenyl) 2-(4-formylphenyl)-2-oxoacetate is O=Cc1ccc(OC(=O)C(=O)c2ccc(C=O)cc2)cc1.
What is the InChIKey of (4-formylphenyl) 2-(4-formylphenyl)-2-oxoacetate?
The InChIKey is VIHKPAMNLGQFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O5/c17-9-11-1-5-13(6-2-11)15(19)16(20)21-14-7-3-12(10-18)4-8-14/h1-10H.
What are the key properties of (4-formylphenyl) 2-(4-formylphenyl)-2-oxoacetate?
(4-formylphenyl) 2-(4-formylphenyl)-2-oxoacetate has a molecular weight of 282.25 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) 2-(4-formylphenyl)-2-oxoacetate is sourced from PubChem (CID 91308324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).