5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-diphenylmethyl]phenoxy]-2-benzofuran-1,3-dione

C41H24O8 — CID 101104903

IUPAC5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-diphenylmethyl]phenoxy]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(Oc3ccc(C(c4ccccc4)(c4ccccc4)c4ccc(Oc5ccc6c(c5)C(=O)OC6=O)cc4)cc3)ccc21
InChIInChI=1S/C41H24O8/c42-37-33-21-19-31(23-35(33)39(44)48-37)46-29-15-11-27(12-16-29)41(25-7-3-1-4-8-25,26-9-5-2-6-10-26)28-13-17-30(18-14-28)47-32-20-22-34-36(24-32)40(45)49-38(34)43/h1-24H
InChIKeyCTCLKHBTTJFLFK-UHFFFAOYSA-N
MW644.63 g/mol
LogP8.28
Rot. Bonds8

About 5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-diphenylmethyl]phenoxy]-2-benzofuran-1,3-dione

5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-diphenylmethyl]phenoxy]-2-benzofuran-1,3-dione (PubChem CID 101104903) has the molecular formula C41H24O8 and a molecular weight of 644.63 g/mol. Its IUPAC name is 5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-diphenylmethyl]phenoxy]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-diphenylmethyl]phenoxy]-2-benzofuran-1,3-dione
PubChem CID101104903
Molecular FormulaC41H24O8
Molecular Weight644.63 g/mol
Exact Mass644.15
IUPAC Name5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-diphenylmethyl]phenoxy]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(Oc3ccc(C(c4ccccc4)(c4ccccc4)c4ccc(Oc5ccc6c(c5)C(=O)OC6=O)cc4)cc3)ccc21
InChIInChI=1S/C41H24O8/c42-37-33-21-19-31(23-35(33)39(44)48-37)46-29-15-11-27(12-16-29)41(25-7-3-1-4-8-25,26-9-5-2-6-10-26)28-13-17-30(18-14-28)47-32-20-22-34-36(24-32)40(45)49-38(34)43/h1-24H
InChIKeyCTCLKHBTTJFLFK-UHFFFAOYSA-N
XLogP8.28
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.63
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-diphenylmethyl]phenoxy]-2-benzofuran-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-diphenylmethyl]phenoxy]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-diphenylmethyl]phenoxy]-2-benzofuran-1,3-dione (CID 101104903) is 5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-diphenylmethyl]phenoxy]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-diphenylmethyl]phenoxy]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-diphenylmethyl]phenoxy]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(Oc3ccc(C(c4ccccc4)(c4ccccc4)c4ccc(Oc5ccc6c(c5)C(=O)OC6=O)cc4)cc3)ccc21.
What is the InChIKey of 5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-diphenylmethyl]phenoxy]-2-benzofuran-1,3-dione?
The InChIKey is CTCLKHBTTJFLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24O8/c42-37-33-21-19-31(23-35(33)39(44)48-37)46-29-15-11-27(12-16-29)41(25-7-3-1-4-8-25,26-9-5-2-6-10-26)28-13-17-30(18-14-28)47-32-20-22-34-36(24-32)40(45)49-38(34)43/h1-24H.
What are the key properties of 5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-diphenylmethyl]phenoxy]-2-benzofuran-1,3-dione?
5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-diphenylmethyl]phenoxy]-2-benzofuran-1,3-dione has a molecular weight of 644.63 g/mol, XLogP of 8.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-diphenylmethyl]phenoxy]-2-benzofuran-1,3-dione is sourced from PubChem (CID 101104903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).