2-[4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methylphenyl)iminobutyl]isoindole-1,3-dione

C27H28N2O4 — CID 135448664

IUPAC2-[4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methylphenyl)iminobutyl]isoindole-1,3-dione
SMILESCc1ccccc1/N=C(\CCCN1C(=O)c2ccccc2C1=O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C27H28N2O4/c1-17-9-4-7-12-20(17)28-21(24-22(30)15-27(2,3)16-23(24)31)13-8-14-29-25(32)18-10-5-6-11-19(18)26(29)33/h4-7,9-12,30H,8,13-16H2,1-3H3/b28-21+
InChIKeyHKNPARQSRNOBBT-SGWCAAJKSA-N
MW444.53 g/mol
LogP5.35
Rot. Bonds6

About 2-[4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methylphenyl)iminobutyl]isoindole-1,3-dione

2-[4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methylphenyl)iminobutyl]isoindole-1,3-dione (PubChem CID 135448664) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methylphenyl)iminobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methylphenyl)iminobutyl]isoindole-1,3-dione
PubChem CID135448664
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name2-[4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methylphenyl)iminobutyl]isoindole-1,3-dione
SMILESCc1ccccc1/N=C(\CCCN1C(=O)c2ccccc2C1=O)C1=C(O)CC(C)(C)CC1=O
InChIInChI=1S/C27H28N2O4/c1-17-9-4-7-12-20(17)28-21(24-22(30)15-27(2,3)16-23(24)31)13-8-14-29-25(32)18-10-5-6-11-19(18)26(29)33/h4-7,9-12,30H,8,13-16H2,1-3H3/b28-21+
InChIKeyHKNPARQSRNOBBT-SGWCAAJKSA-N
XLogP5.35
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-hydroxybutan-2-ylimino)-4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butyl]isoindole-1,3-dione
CID 135448669
[4-(1,3-dioxoisoindol-2-yl)-1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)butylidene]-propan-2-ylazanium
CID 7304541
2-[4-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-4-hydroxybutyl]isoindole-1,3-dione
CID 135448647
3-hydroxy-2-[C-[5-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-5-(4-methoxyphenyl)iminopentyl]-N-(4-methoxyphenyl)carbonimidoyl]-5,5-dimethylcyclohex-2-en-1-one
CID 135476276
2-[N-(4-aminophenyl)-C-propylcarbonimidoyl]-3-hydroxy-5,5-dimethylcyclohex-2-en-1-one
CID 135540759
2-[(4Z)-4-hydroxy-4-[2-(3-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]butyl]isoindole-1,3-dione
CID 135517656
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[[2-[4-(1,3-dioxoisoindol-2-yl)butanoyl]-5,5-dimethyl-3-oxocyclohexylidene]amino]acetate
CID 7305589
2-[4-[2-[(2R)-butan-2-yl]imino-4,4-dimethyl-6-oxocyclohexyl]-4-oxobutyl]isoindole-1,3-dione
CID 7305583
4-(1,3-dioxoisoindol-2-yl)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]butanamide
CID 135855125
2-[4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 8641971
2-[4-(6,7-dimethyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-oxobutyl]isoindole-1,3-dione
CID 108758208

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methylphenyl)iminobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methylphenyl)iminobutyl]isoindole-1,3-dione (CID 135448664) is 2-[4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methylphenyl)iminobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methylphenyl)iminobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methylphenyl)iminobutyl]isoindole-1,3-dione is Cc1ccccc1/N=C(\CCCN1C(=O)c2ccccc2C1=O)C1=C(O)CC(C)(C)CC1=O.
What is the InChIKey of 2-[4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methylphenyl)iminobutyl]isoindole-1,3-dione?
The InChIKey is HKNPARQSRNOBBT-SGWCAAJKSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-17-9-4-7-12-20(17)28-21(24-22(30)15-27(2,3)16-23(24)31)13-8-14-29-25(32)18-10-5-6-11-19(18)26(29)33/h4-7,9-12,30H,8,13-16H2,1-3H3/b28-21+.
What are the key properties of 2-[4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methylphenyl)iminobutyl]isoindole-1,3-dione?
2-[4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methylphenyl)iminobutyl]isoindole-1,3-dione has a molecular weight of 444.53 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-4-(2-methylphenyl)iminobutyl]isoindole-1,3-dione is sourced from PubChem (CID 135448664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).