3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one

C30H32N2O5 — CID 135492765

About 3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one

3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one (PubChem CID 135492765) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is 3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
• PubChem CID: 135492765
• Molecular Formula: C30H32N2O5
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.23
• IUPAC Name: 3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
• SMILES: CC1(C)CC(=O)C(/C=N/c2ccc(Oc3ccc(/N=C/C4=C(O)CC(C)(C)CC4=O)cc3)cc2)=C(O)C1
• InChI: InChI=1S/C30H32N2O5/c1-29(2)13-25(33)23(26(34)14-29)17-31-19-5-9-21(10-6-19)37-22-11-7-20(8-12-22)32-18-24-27(35)15-30(3,4)16-28(24)36/h5-12,17-18,33,35H,13-16H2,1-4H3/b31-17+,32-18+
• InChIKey: DBZMCBUTVJXUAC-LTTYKRRRSA-N
• XLogP: 7.29
• TPSA: 108.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?

The IUPAC name of 3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one (CID 135492765) is 3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one.

What is the SMILES notation for 3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?

The canonical SMILES for 3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one is CC1(C)CC(=O)C(/C=N/c2ccc(Oc3ccc(/N=C/C4=C(O)CC(C)(C)CC4=O)cc3)cc2)=C(O)C1.

What is the InChIKey of 3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?

The InChIKey is DBZMCBUTVJXUAC-LTTYKRRRSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-29(2)13-25(33)23(26(34)14-29)17-31-19-5-9-21(10-6-19)37-22-11-7-20(8-12-22)32-18-24-27(35)15-30(3,4)16-28(24)36/h5-12,17-18,33,35H,13-16H2,1-4H3/b31-17+,32-18+.

What are the key properties of 3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one?

3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one has a molecular weight of 500.60 g/mol, XLogP of 7.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-[[4-[4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenoxy]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 135492765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).