3-[3-(4,4-dimethyl-2-oxo-6-propan-2-yliminocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one

C23H32N2O4 — CID 135540141

IUPAC3-[3-(4,4-dimethyl-2-oxo-6-propan-2-yliminocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
SMILESCC(C)/N=C1\CC(C)(C)CC(=O)C1=C(O)CCc1noc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H32N2O4/c1-13(2)24-15-9-22(3,4)10-17(27)20(15)16(26)8-7-14-21-18(28)11-23(5,6)12-19(21)29-25-14/h13,26H,7-12H2,1-6H3/b20-16?,24-15+
InChIKeyFJNVMHIPLXUDCP-VRSKIQCGSA-N
MW400.52 g/mol
LogP4.81
Rot. Bonds4

About 3-[3-(4,4-dimethyl-2-oxo-6-propan-2-yliminocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one

3-[3-(4,4-dimethyl-2-oxo-6-propan-2-yliminocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one (PubChem CID 135540141) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-[3-(4,4-dimethyl-2-oxo-6-propan-2-yliminocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-[3-(4,4-dimethyl-2-oxo-6-propan-2-yliminocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
PubChem CID135540141
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name3-[3-(4,4-dimethyl-2-oxo-6-propan-2-yliminocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
SMILESCC(C)/N=C1\CC(C)(C)CC(=O)C1=C(O)CCc1noc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H32N2O4/c1-13(2)24-15-9-22(3,4)10-17(27)20(15)16(26)8-7-14-21-18(28)11-23(5,6)12-19(21)29-25-14/h13,26H,7-12H2,1-6H3/b20-16?,24-15+
InChIKeyFJNVMHIPLXUDCP-VRSKIQCGSA-N
XLogP4.81
TPSA92.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.81
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-oxo-6-propan-2-yliminocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The IUPAC name of 3-[3-(4,4-dimethyl-2-oxo-6-propan-2-yliminocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one (CID 135540141) is 3-[3-(4,4-dimethyl-2-oxo-6-propan-2-yliminocyclohexylidene)-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-oxo-6-propan-2-yliminocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The canonical SMILES for 3-[3-(4,4-dimethyl-2-oxo-6-propan-2-yliminocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is CC(C)/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-oxo-6-propan-2-yliminocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The InChIKey is FJNVMHIPLXUDCP-VRSKIQCGSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-13(2)24-15-9-22(3,4)10-17(27)20(15)16(26)8-7-14-21-18(28)11-23(5,6)12-19(21)29-25-14/h13,26H,7-12H2,1-6H3/b20-16?,24-15+.
What are the key properties of 3-[3-(4,4-dimethyl-2-oxo-6-propan-2-yliminocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
3-[3-(4,4-dimethyl-2-oxo-6-propan-2-yliminocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one has a molecular weight of 400.52 g/mol, XLogP of 4.81, 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-oxo-6-propan-2-yliminocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is sourced from PubChem (CID 135540141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).