4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

C44H35NO5 — CID 3269624

IUPAC4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCOc1ccc(C(C)=O)cc1N1C(=O)C2C(C1=O)C1(c3ccccc3)C(=O)C2(c2ccccc2)C(c2ccc(C)cc2)=C1c1ccc(C)cc1
InChIInChI=1S/C44H35NO5/c1-26-15-19-29(20-16-26)36-37(30-21-17-27(2)18-22-30)44(33-13-9-6-10-14-33)39-38(43(36,42(44)49)32-11-7-5-8-12-32)40(47)45(41(39)48)34-25-31(28(3)46)23-24-35(34)50-4/h5-25,38-39H,1-4H3
InChIKeyVMGRDSCIXPOFON-UHFFFAOYSA-N
MW657.77 g/mol
LogP7.70
Rot. Bonds7

About 4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione

4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (PubChem CID 3269624) has the molecular formula C44H35NO5 and a molecular weight of 657.77 g/mol. Its IUPAC name is 4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.

Molecular Properties

Compound Name4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
PubChem CID3269624
Molecular FormulaC44H35NO5
Molecular Weight657.77 g/mol
Exact Mass657.25
IUPAC Name4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
SMILESCOc1ccc(C(C)=O)cc1N1C(=O)C2C(C1=O)C1(c3ccccc3)C(=O)C2(c2ccccc2)C(c2ccc(C)cc2)=C1c1ccc(C)cc1
InChIInChI=1S/C44H35NO5/c1-26-15-19-29(20-16-26)36-37(30-21-17-27(2)18-22-30)44(33-13-9-6-10-14-33)39-38(43(36,42(44)49)32-11-7-5-8-12-32)40(47)45(41(39)48)34-25-31(28(3)46)23-24-35(34)50-4/h5-25,38-39H,1-4H3
InChIKeyVMGRDSCIXPOFON-UHFFFAOYSA-N
XLogP7.70
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.77
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The IUPAC name of 4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione (CID 3269624) is 4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione.
What is the SMILES notation for 4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The canonical SMILES for 4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is COc1ccc(C(C)=O)cc1N1C(=O)C2C(C1=O)C1(c3ccccc3)C(=O)C2(c2ccccc2)C(c2ccc(C)cc2)=C1c1ccc(C)cc1.
What is the InChIKey of 4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
The InChIKey is VMGRDSCIXPOFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35NO5/c1-26-15-19-29(20-16-26)36-37(30-21-17-27(2)18-22-30)44(33-13-9-6-10-14-33)39-38(43(36,42(44)49)32-11-7-5-8-12-32)40(47)45(41(39)48)34-25-31(28(3)46)23-24-35(34)50-4/h5-25,38-39H,1-4H3.
What are the key properties of 4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione?
4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione has a molecular weight of 657.77 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-acetyl-2-methoxyphenyl)-8,9-bis(4-methylphenyl)-1,7-diphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione is sourced from PubChem (CID 3269624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).