3,4-bis[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzoic acid

C25H28N2O6 — CID 135465739

IUPAC3,4-bis[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzoic acid
SMILESCC1(C)CC(=O)C(/C=N/c2ccc(C(=O)O)cc2/N=C/C2=C(O)CC(C)(C)CC2=O)=C(O)C1
InChIInChI=1S/C25H28N2O6/c1-24(2)8-19(28)15(20(29)9-24)12-26-17-6-5-14(23(32)33)7-18(17)27-13-16-21(30)10-25(3,4)11-22(16)31/h5-7,12-13,28,30H,8-11H2,1-4H3,(H,32,33)/b26-12+,27-13+
InChIKeyPCOBXAIAYKVWMJ-JCAXBWHZSA-N
MW452.51 g/mol
LogP5.19
Rot. Bonds5

About 3,4-bis[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzoic acid

3,4-bis[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzoic acid (PubChem CID 135465739) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3,4-bis[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name3,4-bis[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzoic acid
PubChem CID135465739
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name3,4-bis[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzoic acid
SMILESCC1(C)CC(=O)C(/C=N/c2ccc(C(=O)O)cc2/N=C/C2=C(O)CC(C)(C)CC2=O)=C(O)C1
InChIInChI=1S/C25H28N2O6/c1-24(2)8-19(28)15(20(29)9-24)12-26-17-6-5-14(23(32)33)7-18(17)27-13-16-21(30)10-25(3,4)11-22(16)31/h5-7,12-13,28,30H,8-11H2,1-4H3,(H,32,33)/b26-12+,27-13+
InChIKeyPCOBXAIAYKVWMJ-JCAXBWHZSA-N
XLogP5.19
TPSA136.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-amino-4-benzoylphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 170908194
2-[(2-benzoyl-4-chlorophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135957505
4-[[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]methyl]benzoic acid
CID 135441968
3-hydroxy-2-[[3-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 170908195
3-hydroxy-2-[[2-hydroxy-5-(trifluoromethyl)phenyl]iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135659940
3-hydroxy-2-[(2-methoxy-4-nitrophenyl)iminomethyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135401765
3-hydroxy-5,5-dimethyl-2-[(2-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135458971
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
3-hydroxy-5,5-dimethyl-2-[(5-methyl-1,2-oxazol-3-yl)iminomethyl]cyclohex-2-en-1-one
CID 135401638
2-[(4-anilinophenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135457773
3-hydroxy-5,5-dimethyl-2-[(4-phenoxyphenyl)iminomethyl]cyclohex-2-en-1-one
CID 135678181
2-[(3-chloro-4-methoxyphenyl)iminomethyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135591453

Frequently Asked Questions

What is the IUPAC name of 3,4-bis[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzoic acid?
The IUPAC name of 3,4-bis[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzoic acid (CID 135465739) is 3,4-bis[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 3,4-bis[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzoic acid?
The canonical SMILES for 3,4-bis[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzoic acid is CC1(C)CC(=O)C(/C=N/c2ccc(C(=O)O)cc2/N=C/C2=C(O)CC(C)(C)CC2=O)=C(O)C1.
What is the InChIKey of 3,4-bis[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzoic acid?
The InChIKey is PCOBXAIAYKVWMJ-JCAXBWHZSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-24(2)8-19(28)15(20(29)9-24)12-26-17-6-5-14(23(32)33)7-18(17)27-13-16-21(30)10-25(3,4)11-22(16)31/h5-7,12-13,28,30H,8-11H2,1-4H3,(H,32,33)/b26-12+,27-13+.
What are the key properties of 3,4-bis[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzoic acid?
3,4-bis[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzoic acid has a molecular weight of 452.51 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 135465739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).