5-(N-(1,3-dioxo-2-benzofuran-5-yl)-4-tritylanilino)-2-benzofuran-1,3-dione

C41H25NO6 — CID 102142177

IUPAC5-(N-(1,3-dioxo-2-benzofuran-5-yl)-4-tritylanilino)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(N(c3ccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C41H25NO6/c43-37-33-22-20-31(24-35(33)39(45)47-37)42(32-21-23-34-36(25-32)40(46)48-38(34)44)30-18-16-29(17-19-30)41(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-25H
InChIKeyVUSYIKPGRPPVEJ-UHFFFAOYSA-N
MW627.65 g/mol
LogP8.16
Rot. Bonds7

About 5-(N-(1,3-dioxo-2-benzofuran-5-yl)-4-tritylanilino)-2-benzofuran-1,3-dione

5-(N-(1,3-dioxo-2-benzofuran-5-yl)-4-tritylanilino)-2-benzofuran-1,3-dione (PubChem CID 102142177) has the molecular formula C41H25NO6 and a molecular weight of 627.65 g/mol. Its IUPAC name is 5-(N-(1,3-dioxo-2-benzofuran-5-yl)-4-tritylanilino)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(N-(1,3-dioxo-2-benzofuran-5-yl)-4-tritylanilino)-2-benzofuran-1,3-dione
PubChem CID102142177
Molecular FormulaC41H25NO6
Molecular Weight627.65 g/mol
Exact Mass627.17
IUPAC Name5-(N-(1,3-dioxo-2-benzofuran-5-yl)-4-tritylanilino)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(N(c3ccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3ccc4c(c3)C(=O)OC4=O)ccc21
InChIInChI=1S/C41H25NO6/c43-37-33-22-20-31(24-35(33)39(45)47-37)42(32-21-23-34-36(25-32)40(46)48-38(34)44)30-18-16-29(17-19-30)41(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-25H
InChIKeyVUSYIKPGRPPVEJ-UHFFFAOYSA-N
XLogP8.16
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.65
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(N-(1,3-dioxo-2-benzofuran-5-yl)-4-tritylanilino)-2-benzofuran-1,3-dione?
The IUPAC name of 5-(N-(1,3-dioxo-2-benzofuran-5-yl)-4-tritylanilino)-2-benzofuran-1,3-dione (CID 102142177) is 5-(N-(1,3-dioxo-2-benzofuran-5-yl)-4-tritylanilino)-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-(N-(1,3-dioxo-2-benzofuran-5-yl)-4-tritylanilino)-2-benzofuran-1,3-dione?
The canonical SMILES for 5-(N-(1,3-dioxo-2-benzofuran-5-yl)-4-tritylanilino)-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(N(c3ccc(C(c4ccccc4)(c4ccccc4)c4ccccc4)cc3)c3ccc4c(c3)C(=O)OC4=O)ccc21.
What is the InChIKey of 5-(N-(1,3-dioxo-2-benzofuran-5-yl)-4-tritylanilino)-2-benzofuran-1,3-dione?
The InChIKey is VUSYIKPGRPPVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25NO6/c43-37-33-22-20-31(24-35(33)39(45)47-37)42(32-21-23-34-36(25-32)40(46)48-38(34)44)30-18-16-29(17-19-30)41(26-10-4-1-5-11-26,27-12-6-2-7-13-27)28-14-8-3-9-15-28/h1-25H.
What are the key properties of 5-(N-(1,3-dioxo-2-benzofuran-5-yl)-4-tritylanilino)-2-benzofuran-1,3-dione?
5-(N-(1,3-dioxo-2-benzofuran-5-yl)-4-tritylanilino)-2-benzofuran-1,3-dione has a molecular weight of 627.65 g/mol, XLogP of 8.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(N-(1,3-dioxo-2-benzofuran-5-yl)-4-tritylanilino)-2-benzofuran-1,3-dione is sourced from PubChem (CID 102142177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).