bis(3-formylphenyl) oxalate

C16H10O6 — CID 10968521

IUPACbis(3-formylphenyl) oxalate
SMILESO=Cc1cccc(OC(=O)C(=O)Oc2cccc(C=O)c2)c1
InChIInChI=1S/C16H10O6/c17-9-11-3-1-5-13(7-11)21-15(19)16(20)22-14-6-2-4-12(8-14)10-18/h1-10H
InChIKeyJBKIYGYCYLORPE-UHFFFAOYSA-N
MW298.25 g/mol
LogP1.82
Rot. Bonds4

About bis(3-formylphenyl) oxalate

bis(3-formylphenyl) oxalate (PubChem CID 10968521) has the molecular formula C16H10O6 and a molecular weight of 298.25 g/mol. Its IUPAC name is bis(3-formylphenyl) oxalate.

Molecular Properties

Compound Namebis(3-formylphenyl) oxalate
PubChem CID10968521
Molecular FormulaC16H10O6
Molecular Weight298.25 g/mol
Exact Mass298.05
IUPAC Namebis(3-formylphenyl) oxalate
SMILESO=Cc1cccc(OC(=O)C(=O)Oc2cccc(C=O)c2)c1
InChIInChI=1S/C16H10O6/c17-9-11-3-1-5-13(7-11)21-15(19)16(20)22-14-6-2-4-12(8-14)10-18/h1-10H
InChIKeyJBKIYGYCYLORPE-UHFFFAOYSA-N
XLogP1.82
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

(3-formylphenyl) 3-chloropropanoate
CID 87706674
(3-formylphenyl) (2S)-2-chloropropanoate
CID 10998344
(3-formylphenyl) 2-methoxyacetate
CID 39199878
(3-formylphenyl) furan-2-carboxylate
CID 565183
(3-formylphenyl) 4-methylbenzoate
CID 807171
(3-formylphenyl) N,N-diethylcarbamate
CID 46832010
(3-formylphenyl) 5-hydroxypentanoate
CID 87707014
(3-formylphenyl) formate
CID 58195323
(3-formylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 39199925
(3-formylphenyl) 4-propan-2-yloxybenzoate
CID 23011947
(3-formylphenyl) 2-(4-fluorophenyl)acetate
CID 39199738
5-(3-formylphenoxy)-2-methylidene-5-oxopentanoic acid
CID 87706948

Frequently Asked Questions

What is the IUPAC name of bis(3-formylphenyl) oxalate?
The IUPAC name of bis(3-formylphenyl) oxalate (CID 10968521) is bis(3-formylphenyl) oxalate.
What is the SMILES notation for bis(3-formylphenyl) oxalate?
The canonical SMILES for bis(3-formylphenyl) oxalate is O=Cc1cccc(OC(=O)C(=O)Oc2cccc(C=O)c2)c1.
What is the InChIKey of bis(3-formylphenyl) oxalate?
The InChIKey is JBKIYGYCYLORPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10O6/c17-9-11-3-1-5-13(7-11)21-15(19)16(20)22-14-6-2-4-12(8-14)10-18/h1-10H.
What are the key properties of bis(3-formylphenyl) oxalate?
bis(3-formylphenyl) oxalate has a molecular weight of 298.25 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-formylphenyl) oxalate is sourced from PubChem (CID 10968521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).