3-[3-[4,4-dimethyl-2-(2-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one

C27H32N2O4 — CID 135540150

IUPAC3-[3-[4,4-dimethyl-2-(2-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
SMILESCc1ccccc1/N=C1\CC(C)(C)CC(=O)C1=C(O)CCc1noc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C27H32N2O4/c1-16-8-6-7-9-17(16)28-19-12-26(2,3)13-21(31)24(19)20(30)11-10-18-25-22(32)14-27(4,5)15-23(25)33-29-18/h6-9,30H,10-15H2,1-5H3/b24-20?,28-19+
InChIKeyNJSYKIINOUERDL-FLFJHVGSSA-N
MW448.56 g/mol
LogP6.04
Rot. Bonds4

About 3-[3-[4,4-dimethyl-2-(2-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one

3-[3-[4,4-dimethyl-2-(2-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one (PubChem CID 135540150) has the molecular formula C27H32N2O4 and a molecular weight of 448.56 g/mol. Its IUPAC name is 3-[3-[4,4-dimethyl-2-(2-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-[3-[4,4-dimethyl-2-(2-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
PubChem CID135540150
Molecular FormulaC27H32N2O4
Molecular Weight448.56 g/mol
Exact Mass448.24
IUPAC Name3-[3-[4,4-dimethyl-2-(2-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
SMILESCc1ccccc1/N=C1\CC(C)(C)CC(=O)C1=C(O)CCc1noc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C27H32N2O4/c1-16-8-6-7-9-17(16)28-19-12-26(2,3)13-21(31)24(19)20(30)11-10-18-25-22(32)14-27(4,5)15-23(25)33-29-18/h6-9,30H,10-15H2,1-5H3/b24-20?,28-19+
InChIKeyNJSYKIINOUERDL-FLFJHVGSSA-N
XLogP6.04
TPSA92.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4,4-dimethyl-2-(2-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The IUPAC name of 3-[3-[4,4-dimethyl-2-(2-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one (CID 135540150) is 3-[3-[4,4-dimethyl-2-(2-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one.
What is the SMILES notation for 3-[3-[4,4-dimethyl-2-(2-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The canonical SMILES for 3-[3-[4,4-dimethyl-2-(2-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is Cc1ccccc1/N=C1\CC(C)(C)CC(=O)C1=C(O)CCc1noc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3-[3-[4,4-dimethyl-2-(2-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The InChIKey is NJSYKIINOUERDL-FLFJHVGSSA-N. The full InChI is InChI=1S/C27H32N2O4/c1-16-8-6-7-9-17(16)28-19-12-26(2,3)13-21(31)24(19)20(30)11-10-18-25-22(32)14-27(4,5)15-23(25)33-29-18/h6-9,30H,10-15H2,1-5H3/b24-20?,28-19+.
What are the key properties of 3-[3-[4,4-dimethyl-2-(2-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
3-[3-[4,4-dimethyl-2-(2-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one has a molecular weight of 448.56 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4,4-dimethyl-2-(2-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is sourced from PubChem (CID 135540150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).