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

C25H28N2O5 — CID 135540035

IUPAC3-[3-hydroxy-3-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESCOc1ccccc1/N=C1\CC(C)(C)CC(=O)C1=C(O)CCc1noc2c1C(=O)CCC2
InChIInChI=1S/C25H28N2O5/c1-25(2)13-17(26-15-7-4-5-9-21(15)31-3)23(20(30)14-25)19(29)12-11-16-24-18(28)8-6-10-22(24)32-27-16/h4-5,7,9,29H,6,8,10-14H2,1-3H3/b23-19?,26-17+
InChIKeyRHWSROFTAHRVMI-WLIDJCDKSA-N
MW436.51 g/mol
LogP5.11
Rot. Bonds5

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

3-[3-hydroxy-3-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 135540035) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-[3-hydroxy-3-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-[3-hydroxy-3-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
PubChem CID135540035
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name3-[3-hydroxy-3-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESCOc1ccccc1/N=C1\CC(C)(C)CC(=O)C1=C(O)CCc1noc2c1C(=O)CCC2
InChIInChI=1S/C25H28N2O5/c1-25(2)13-17(26-15-7-4-5-9-21(15)31-3)23(20(30)14-25)19(29)12-11-16-24-18(28)8-6-10-22(24)32-27-16/h4-5,7,9,29H,6,8,10-14H2,1-3H3/b23-19?,26-17+
InChIKeyRHWSROFTAHRVMI-WLIDJCDKSA-N
XLogP5.11
TPSA101.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.11
H-Bond Donors ≤ 51
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-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The IUPAC name of 3-[3-hydroxy-3-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one (CID 135540035) is 3-[3-hydroxy-3-[2-(2-methoxyphenyl)imino-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-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The canonical SMILES for 3-[3-hydroxy-3-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one is COc1ccccc1/N=C1\CC(C)(C)CC(=O)C1=C(O)CCc1noc2c1C(=O)CCC2.
What is the InChIKey of 3-[3-hydroxy-3-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The InChIKey is RHWSROFTAHRVMI-WLIDJCDKSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-25(2)13-17(26-15-7-4-5-9-21(15)31-3)23(20(30)14-25)19(29)12-11-16-24-18(28)8-6-10-22(24)32-27-16/h4-5,7,9,29H,6,8,10-14H2,1-3H3/b23-19?,26-17+.
What are the key properties of 3-[3-hydroxy-3-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
3-[3-hydroxy-3-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 436.51 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-hydroxy-3-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 135540035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).