[4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate

C23H12O8 — CID 140945683

IUPAC[4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESO=Cc1ccc(OC(=O)c2ccc(OC(=O)c3ccc4c(c3)C(=O)OC4=O)cc2)cc1
InChIInChI=1S/C23H12O8/c24-12-13-1-6-16(7-2-13)29-20(25)14-3-8-17(9-4-14)30-21(26)15-5-10-18-19(11-15)23(28)31-22(18)27/h1-12H
InChIKeyUWTYLJZUPSTFBZ-UHFFFAOYSA-N
MW416.34 g/mol
LogP3.25
Rot. Bonds5

About [4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate

[4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate (PubChem CID 140945683) has the molecular formula C23H12O8 and a molecular weight of 416.34 g/mol. Its IUPAC name is [4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Name[4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
PubChem CID140945683
Molecular FormulaC23H12O8
Molecular Weight416.34 g/mol
Exact Mass416.05
IUPAC Name[4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESO=Cc1ccc(OC(=O)c2ccc(OC(=O)c3ccc4c(c3)C(=O)OC4=O)cc2)cc1
InChIInChI=1S/C23H12O8/c24-12-13-1-6-16(7-2-13)29-20(25)14-3-8-17(9-4-14)30-21(26)15-5-10-18-19(11-15)23(28)31-22(18)27/h1-12H
InChIKeyUWTYLJZUPSTFBZ-UHFFFAOYSA-N
XLogP3.25
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.34
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(1E,4E)-5-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-3-oxopenta-1,4-dienyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 102479836
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl] 3-methylidene-1-oxo-2-benzofuran-5-carboxylate
CID 89404579
ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate
CID 91132241
(1,3-dioxo-2-benzofuran-5-yl) 4-methylbenzoate
CID 54004932
CID 174076604
CID 174076604
4-[4-(4-aminophenyl)phenyl]benzaldehyde;tetrakis(carbon dioxide);4-(1,3-dioxo-2-benzofuran-5-yl)benzaldehyde;4-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]benzaldehyde;[4-(4-formylphenoxy)carbonylphenyl] 4-aminobenzoate;[4-(4-formylphenoxy)carbonylphenyl] 4-hydroxybenzoate;(4-formylphenyl) benzoate;(4-formylphenyl) 4-benzoyloxybenzoate;(4-formylphenyl) 4-cyanatobenzoate;(4-formylphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate;[4-(4-formylphenyl)phenyl] cyanate;(4-formylphenyl) 4-(4-sulfanylbenzoyl)oxybenzoate;4-[4-(4-hydroxyphenyl)phenyl]benzaldehyde;4-phenylbenzaldehyde;4-(4-phenylphenyl)benzaldehyde;4-[4-(4-sulfanylphenyl)phenyl]benzaldehyde
CID 161278710
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5,6-tetrafluorophenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 166171269
[4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2,3,5-trimethylphenyl]-2,3,6-trimethylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 58003181
[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 162505278
5-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoacetyl]-2-benzofuran-1,3-dione
CID 118399224
(4-methylphenyl) 4-[(4-formylphenyl)diazenyl]benzoate
CID 145376836
(1,3-dioxo-2-benzofuran-5-carbonyl)oxymethyl 1-methylidene-3-oxo-2-benzofuran-5-carboxylate
CID 118545018

Frequently Asked Questions

What is the IUPAC name of [4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The IUPAC name of [4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate (CID 140945683) is [4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for [4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The canonical SMILES for [4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate is O=Cc1ccc(OC(=O)c2ccc(OC(=O)c3ccc4c(c3)C(=O)OC4=O)cc2)cc1.
What is the InChIKey of [4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The InChIKey is UWTYLJZUPSTFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12O8/c24-12-13-1-6-16(7-2-13)29-20(25)14-3-8-17(9-4-14)30-21(26)15-5-10-18-19(11-15)23(28)31-22(18)27/h1-12H.
What are the key properties of [4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
[4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate has a molecular weight of 416.34 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-formylphenoxy)carbonylphenyl] 1,3-dioxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 140945683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).