[5-benzoyloxy-9,11-bis[(4-methoxyphenyl)methyl]-10,12-dioxo-9,11-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-4-yl] benzoate

C40H32N2O8 — CID 23257079

IUPAC[5-benzoyloxy-9,11-bis[(4-methoxyphenyl)methyl]-10,12-dioxo-9,11-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-4-yl] benzoate
SMILESCOc1ccc(CN2C(=O)C3c4cc(OC(=O)c5ccccc5)c(OC(=O)c5ccccc5)cc4C2C(=O)N3Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C40H32N2O8/c1-47-29-17-13-25(14-18-29)23-41-35-31-21-33(49-39(45)27-9-5-3-6-10-27)34(50-40(46)28-11-7-4-8-12-28)22-32(31)36(37(41)43)42(38(35)44)24-26-15-19-30(48-2)20-16-26/h3-22,35-36H,23-24H2,1-2H3
InChIKeyCOXMGGCXEUOSFK-UHFFFAOYSA-N
MW668.70 g/mol
LogP6.31
Rot. Bonds10

About [5-benzoyloxy-9,11-bis[(4-methoxyphenyl)methyl]-10,12-dioxo-9,11-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-4-yl] benzoate

[5-benzoyloxy-9,11-bis[(4-methoxyphenyl)methyl]-10,12-dioxo-9,11-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-4-yl] benzoate (PubChem CID 23257079) has the molecular formula C40H32N2O8 and a molecular weight of 668.70 g/mol. Its IUPAC name is [5-benzoyloxy-9,11-bis[(4-methoxyphenyl)methyl]-10,12-dioxo-9,11-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-4-yl] benzoate.

Molecular Properties

Compound Name[5-benzoyloxy-9,11-bis[(4-methoxyphenyl)methyl]-10,12-dioxo-9,11-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-4-yl] benzoate
PubChem CID23257079
Molecular FormulaC40H32N2O8
Molecular Weight668.70 g/mol
Exact Mass668.22
IUPAC Name[5-benzoyloxy-9,11-bis[(4-methoxyphenyl)methyl]-10,12-dioxo-9,11-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-4-yl] benzoate
SMILESCOc1ccc(CN2C(=O)C3c4cc(OC(=O)c5ccccc5)c(OC(=O)c5ccccc5)cc4C2C(=O)N3Cc2ccc(OC)cc2)cc1
InChIInChI=1S/C40H32N2O8/c1-47-29-17-13-25(14-18-29)23-41-35-31-21-33(49-39(45)27-9-5-3-6-10-27)34(50-40(46)28-11-7-4-8-12-28)22-32(31)36(37(41)43)42(38(35)44)24-26-15-19-30(48-2)20-16-26/h3-22,35-36H,23-24H2,1-2H3
InChIKeyCOXMGGCXEUOSFK-UHFFFAOYSA-N
XLogP6.31
TPSA111.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.70
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [5-benzoyloxy-9,11-bis[(4-methoxyphenyl)methyl]-10,12-dioxo-9,11-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-4-yl] benzoate with MolForge

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Related Compounds

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methyl 4-[[(3E)-3-[hydroxy-(4-methoxyphenyl)methylidene]-2-(3-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]methyl]benzoate
CID 108698920
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[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
ethyl 4-[[(4E)-4-[hydroxy-(4-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694481
3-methoxy-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid
CID 102569921
ethyl 4-[[(4Z)-4-[(2,4-dimethoxyphenyl)-hydroxymethylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
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3-benzoyl-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,4-dione
CID 15149331
ethyl 4-[[(4E)-4-[hydroxy-(3-methoxyphenyl)methylidene]-2,3-dioxo-5-phenylpyrrolidin-1-yl]methyl]benzoate
CID 108694470
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Frequently Asked Questions

What is the IUPAC name of [5-benzoyloxy-9,11-bis[(4-methoxyphenyl)methyl]-10,12-dioxo-9,11-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-4-yl] benzoate?
The IUPAC name of [5-benzoyloxy-9,11-bis[(4-methoxyphenyl)methyl]-10,12-dioxo-9,11-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-4-yl] benzoate (CID 23257079) is [5-benzoyloxy-9,11-bis[(4-methoxyphenyl)methyl]-10,12-dioxo-9,11-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-4-yl] benzoate.
What is the SMILES notation for [5-benzoyloxy-9,11-bis[(4-methoxyphenyl)methyl]-10,12-dioxo-9,11-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-4-yl] benzoate?
The canonical SMILES for [5-benzoyloxy-9,11-bis[(4-methoxyphenyl)methyl]-10,12-dioxo-9,11-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-4-yl] benzoate is COc1ccc(CN2C(=O)C3c4cc(OC(=O)c5ccccc5)c(OC(=O)c5ccccc5)cc4C2C(=O)N3Cc2ccc(OC)cc2)cc1.
What is the InChIKey of [5-benzoyloxy-9,11-bis[(4-methoxyphenyl)methyl]-10,12-dioxo-9,11-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-4-yl] benzoate?
The InChIKey is COXMGGCXEUOSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H32N2O8/c1-47-29-17-13-25(14-18-29)23-41-35-31-21-33(49-39(45)27-9-5-3-6-10-27)34(50-40(46)28-11-7-4-8-12-28)22-32(31)36(37(41)43)42(38(35)44)24-26-15-19-30(48-2)20-16-26/h3-22,35-36H,23-24H2,1-2H3.
What are the key properties of [5-benzoyloxy-9,11-bis[(4-methoxyphenyl)methyl]-10,12-dioxo-9,11-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-4-yl] benzoate?
[5-benzoyloxy-9,11-bis[(4-methoxyphenyl)methyl]-10,12-dioxo-9,11-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-4-yl] benzoate has a molecular weight of 668.70 g/mol, XLogP of 6.31, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzoyloxy-9,11-bis[(4-methoxyphenyl)methyl]-10,12-dioxo-9,11-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-trien-4-yl] benzoate is sourced from PubChem (CID 23257079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).