2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-4-[(4-methoxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]isoindole-1,3-dione

C28H25N5O5 — CID 143507895

About 2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-4-[(4-methoxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]isoindole-1,3-dione

2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-4-[(4-methoxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]isoindole-1,3-dione (PubChem CID 143507895) has the molecular formula C28H25N5O5 and a molecular weight of 511.54 g/mol. Its IUPAC name is 2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-4-[(4-methoxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-4-[(4-methoxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]isoindole-1,3-dione
• PubChem CID: 143507895
• Molecular Formula: C28H25N5O5
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.19
• IUPAC Name: 2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-4-[(4-methoxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]isoindole-1,3-dione
• SMILES: COc1c(/N=N/c2cccc3c2C(=O)N(C(C2=CCCC=C2)c2ccccc2)C3=O)c(=O)n(C)c(=O)n1C
• InChI: InChI=1S/C28H25N5O5/c1-31-26(36)22(27(38-3)32(2)28(31)37)30-29-20-16-10-15-19-21(20)25(35)33(24(19)34)23(17-11-6-4-7-12-17)18-13-8-5-9-14-18/h4,6-8,10-16,23H,5,9H2,1-3H3/b30-29+
• InChIKey: ILDZSLQOQBSKJN-QVIHXGFCSA-N
• XLogP: 4.12
• TPSA: 115.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-4-[(4-methoxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]isoindole-1,3-dione?

The IUPAC name of 2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-4-[(4-methoxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]isoindole-1,3-dione (CID 143507895) is 2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-4-[(4-methoxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-4-[(4-methoxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]isoindole-1,3-dione?

The canonical SMILES for 2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-4-[(4-methoxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]isoindole-1,3-dione is COc1c(/N=N/c2cccc3c2C(=O)N(C(C2=CCCC=C2)c2ccccc2)C3=O)c(=O)n(C)c(=O)n1C.

What is the InChIKey of 2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-4-[(4-methoxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]isoindole-1,3-dione?

The InChIKey is ILDZSLQOQBSKJN-QVIHXGFCSA-N. The full InChI is InChI=1S/C28H25N5O5/c1-31-26(36)22(27(38-3)32(2)28(31)37)30-29-20-16-10-15-19-21(20)25(35)33(24(19)34)23(17-11-6-4-7-12-17)18-13-8-5-9-14-18/h4,6-8,10-16,23H,5,9H2,1-3H3/b30-29+.

What are the key properties of 2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-4-[(4-methoxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]isoindole-1,3-dione?

2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-4-[(4-methoxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]isoindole-1,3-dione has a molecular weight of 511.54 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclohexa-1,5-dien-1-yl(phenyl)methyl]-4-[(4-methoxy-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)diazenyl]isoindole-1,3-dione is sourced from PubChem (CID 143507895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).