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

C20H26N2O5 — CID 135874835

IUPAC3-[(3Z)-3-hydroxy-3-[2-(2-hydroxyethylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESCC1(C)CC(=O)C(=C(\O)CCc2noc3c2C(=O)CCC3)/C(=N/CCO)C1
InChIInChI=1S/C20H26N2O5/c1-20(2)10-13(21-8-9-23)18(16(26)11-20)15(25)7-6-12-19-14(24)4-3-5-17(19)27-22-12/h23,25H,3-11H2,1-2H3/b18-15-,21-13+
InChIKeyQRIIOVUTIDBQFA-PPMNWOIMSA-N
MW374.44 g/mol
LogP2.76
Rot. Bonds5

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

3-[(3Z)-3-hydroxy-3-[2-(2-hydroxyethylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 135874835) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is 3-[(3Z)-3-hydroxy-3-[2-(2-hydroxyethylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-[(3Z)-3-hydroxy-3-[2-(2-hydroxyethylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
PubChem CID135874835
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name3-[(3Z)-3-hydroxy-3-[2-(2-hydroxyethylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESCC1(C)CC(=O)C(=C(\O)CCc2noc3c2C(=O)CCC3)/C(=N/CCO)C1
InChIInChI=1S/C20H26N2O5/c1-20(2)10-13(21-8-9-23)18(16(26)11-20)15(25)7-6-12-19-14(24)4-3-5-17(19)27-22-12/h23,25H,3-11H2,1-2H3/b18-15-,21-13+
InChIKeyQRIIOVUTIDBQFA-PPMNWOIMSA-N
XLogP2.76
TPSA112.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.76
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-[(3Z)-3-hydroxy-3-[2-(2-hydroxyethylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The IUPAC name of 3-[(3Z)-3-hydroxy-3-[2-(2-hydroxyethylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one (CID 135874835) is 3-[(3Z)-3-hydroxy-3-[2-(2-hydroxyethylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one.
What is the SMILES notation for 3-[(3Z)-3-hydroxy-3-[2-(2-hydroxyethylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The canonical SMILES for 3-[(3Z)-3-hydroxy-3-[2-(2-hydroxyethylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one is CC1(C)CC(=O)C(=C(\O)CCc2noc3c2C(=O)CCC3)/C(=N/CCO)C1.
What is the InChIKey of 3-[(3Z)-3-hydroxy-3-[2-(2-hydroxyethylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The InChIKey is QRIIOVUTIDBQFA-PPMNWOIMSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-20(2)10-13(21-8-9-23)18(16(26)11-20)15(25)7-6-12-19-14(24)4-3-5-17(19)27-22-12/h23,25H,3-11H2,1-2H3/b18-15-,21-13+.
What are the key properties of 3-[(3Z)-3-hydroxy-3-[2-(2-hydroxyethylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
3-[(3Z)-3-hydroxy-3-[2-(2-hydroxyethylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 374.44 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z)-3-hydroxy-3-[2-(2-hydroxyethylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 135874835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).