[4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-carbonyl)oxy-2-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate

C39H23NO13 — CID 146523444

IUPAC[4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-carbonyl)oxy-2-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESO=C(Nc1ccccc1)c1ccc(COC(=O)c2cc(OC(=O)c3ccc4c(c3)C(O)OC4=O)ccc2OC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1
InChIInChI=1S/C39H23NO13/c41-32(40-24-4-2-1-3-5-24)21-8-6-20(7-9-21)19-49-35(44)30-18-25(50-33(42)22-10-13-26-28(16-22)38(47)52-36(26)45)12-15-31(30)51-34(43)23-11-14-27-29(17-23)39(48)53-37(27)46/h1-18,38,47H,19H2,(H,40,41)
InChIKeyOBQCQZKIWFCFDV-UHFFFAOYSA-N
MW713.61 g/mol
LogP5.21
Rot. Bonds9

About [4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-carbonyl)oxy-2-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate

[4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-carbonyl)oxy-2-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate (PubChem CID 146523444) has the molecular formula C39H23NO13 and a molecular weight of 713.61 g/mol. Its IUPAC name is [4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-carbonyl)oxy-2-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Name[4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-carbonyl)oxy-2-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
PubChem CID146523444
Molecular FormulaC39H23NO13
Molecular Weight713.61 g/mol
Exact Mass713.12
IUPAC Name[4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-carbonyl)oxy-2-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESO=C(Nc1ccccc1)c1ccc(COC(=O)c2cc(OC(=O)c3ccc4c(c3)C(O)OC4=O)ccc2OC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1
InChIInChI=1S/C39H23NO13/c41-32(40-24-4-2-1-3-5-24)21-8-6-20(7-9-21)19-49-35(44)30-18-25(50-33(42)22-10-13-26-28(16-22)38(47)52-36(26)45)12-15-31(30)51-34(43)23-11-14-27-29(17-23)39(48)53-37(27)46/h1-18,38,47H,19H2,(H,40,41)
InChIKeyOBQCQZKIWFCFDV-UHFFFAOYSA-N
XLogP5.21
TPSA197.90 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.61
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate;[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-[4-(2-phenylethynyl)phenoxy]carbonylphenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 160974323
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 137458150
benzyl 2,5-bis[[4-[3-(oxiran-2-yl)propoxy]benzoyl]oxy]benzoate
CID 58309147
benzyl 2,5-bis[[4-[(2-methyloxiran-2-yl)methoxy]benzoyl]oxy]benzoate
CID 58309228
ethane;(4-hydroxyphenyl) 1,3-dioxo-2-benzofuran-5-carboxylate
CID 91132241
[4-(phenylcarbamoyl)phenyl]methyl 2-methylsulfonylbenzoate
CID 7724467
[4-(phenylcarbamoyl)phenyl]methyl 4-(diethylamino)benzoate
CID 7665240
[4-(phenylcarbamoyl)phenyl]methyl 2,6-dichlorobenzoate
CID 7723510
[4-(phenylcarbamoyl)phenyl]methyl 6-chloropyridine-3-carboxylate
CID 8017399
[4-(phenylcarbamoyl)phenyl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
CID 24577349
propan-2-yl 4-[(4-benzamidobenzoyl)oxymethyl]benzoate
CID 2199290
[3-[2-(1,3-dioxo-2-benzofuran-5-yl)-2-oxoethyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 162505278

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-carbonyl)oxy-2-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The IUPAC name of [4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-carbonyl)oxy-2-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate (CID 146523444) is [4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-carbonyl)oxy-2-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for [4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-carbonyl)oxy-2-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The canonical SMILES for [4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-carbonyl)oxy-2-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate is O=C(Nc1ccccc1)c1ccc(COC(=O)c2cc(OC(=O)c3ccc4c(c3)C(O)OC4=O)ccc2OC(=O)c2ccc3c(c2)C(=O)OC3=O)cc1.
What is the InChIKey of [4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-carbonyl)oxy-2-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The InChIKey is OBQCQZKIWFCFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23NO13/c41-32(40-24-4-2-1-3-5-24)21-8-6-20(7-9-21)19-49-35(44)30-18-25(50-33(42)22-10-13-26-28(16-22)38(47)52-36(26)45)12-15-31(30)51-34(43)23-11-14-27-29(17-23)39(48)53-37(27)46/h1-18,38,47H,19H2,(H,40,41).
What are the key properties of [4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-carbonyl)oxy-2-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
[4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-carbonyl)oxy-2-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate has a molecular weight of 713.61 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxy-1-oxo-3H-2-benzofuran-5-carbonyl)oxy-2-[[4-(phenylcarbamoyl)phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 146523444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).