3-[3-hydroxy-3-[2-(1-hydroxybutan-2-ylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one

C22H30N2O5 — CID 135540029

IUPAC3-[3-hydroxy-3-[2-(1-hydroxybutan-2-ylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESCCC(CO)/N=C1\CC(C)(C)CC(=O)C1=C(O)CCc1noc2c1C(=O)CCC2
InChIInChI=1S/C22H30N2O5/c1-4-13(12-25)23-15-10-22(2,3)11-18(28)20(15)17(27)9-8-14-21-16(26)6-5-7-19(21)29-24-14/h13,25,27H,4-12H2,1-3H3/b20-17?,23-15+
InChIKeyODTXCDMRMHZUNL-CWMSBLAXSA-N
MW402.49 g/mol
LogP3.54
Rot. Bonds6

About 3-[3-hydroxy-3-[2-(1-hydroxybutan-2-ylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one

3-[3-hydroxy-3-[2-(1-hydroxybutan-2-ylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 135540029) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-[3-hydroxy-3-[2-(1-hydroxybutan-2-ylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-[3-hydroxy-3-[2-(1-hydroxybutan-2-ylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
PubChem CID135540029
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Name3-[3-hydroxy-3-[2-(1-hydroxybutan-2-ylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESCCC(CO)/N=C1\CC(C)(C)CC(=O)C1=C(O)CCc1noc2c1C(=O)CCC2
InChIInChI=1S/C22H30N2O5/c1-4-13(12-25)23-15-10-22(2,3)11-18(28)20(15)17(27)9-8-14-21-16(26)6-5-7-19(21)29-24-14/h13,25,27H,4-12H2,1-3H3/b20-17?,23-15+
InChIKeyODTXCDMRMHZUNL-CWMSBLAXSA-N
XLogP3.54
TPSA112.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-hydroxy-3-[2-(1-hydroxybutan-2-ylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The IUPAC name of 3-[3-hydroxy-3-[2-(1-hydroxybutan-2-ylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one (CID 135540029) is 3-[3-hydroxy-3-[2-(1-hydroxybutan-2-ylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one.
What is the SMILES notation for 3-[3-hydroxy-3-[2-(1-hydroxybutan-2-ylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The canonical SMILES for 3-[3-hydroxy-3-[2-(1-hydroxybutan-2-ylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one is CCC(CO)/N=C1\CC(C)(C)CC(=O)C1=C(O)CCc1noc2c1C(=O)CCC2.
What is the InChIKey of 3-[3-hydroxy-3-[2-(1-hydroxybutan-2-ylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The InChIKey is ODTXCDMRMHZUNL-CWMSBLAXSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-4-13(12-25)23-15-10-22(2,3)11-18(28)20(15)17(27)9-8-14-21-16(26)6-5-7-19(21)29-24-14/h13,25,27H,4-12H2,1-3H3/b20-17?,23-15+.
What are the key properties of 3-[3-hydroxy-3-[2-(1-hydroxybutan-2-ylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
3-[3-hydroxy-3-[2-(1-hydroxybutan-2-ylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 402.49 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-3-[2-(1-hydroxybutan-2-ylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 135540029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).