3-[(3Z)-3-hydroxy-3-(2-imino-6-oxo-4-phenylcyclohexylidene)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one

C24H26N2O4 — CID 135896115

IUPAC3-[(3Z)-3-hydroxy-3-(2-imino-6-oxo-4-phenylcyclohexylidene)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
SMILES[H]/N=C1\CC(c2ccccc2)CC(=O)\C1=C(/O)CCc1noc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H26N2O4/c1-24(2)12-20(29)23-17(26-30-21(23)13-24)8-9-18(27)22-16(25)10-15(11-19(22)28)14-6-4-3-5-7-14/h3-7,15,25,27H,8-13H2,1-2H3/b22-18-,25-16+
InChIKeySXZMCWXWWOIOCA-BXOHQCGVSA-N
MW406.48 g/mol
LogP4.74
Rot. Bonds4

About 3-[(3Z)-3-hydroxy-3-(2-imino-6-oxo-4-phenylcyclohexylidene)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one

3-[(3Z)-3-hydroxy-3-(2-imino-6-oxo-4-phenylcyclohexylidene)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one (PubChem CID 135896115) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 3-[(3Z)-3-hydroxy-3-(2-imino-6-oxo-4-phenylcyclohexylidene)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-[(3Z)-3-hydroxy-3-(2-imino-6-oxo-4-phenylcyclohexylidene)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
PubChem CID135896115
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name3-[(3Z)-3-hydroxy-3-(2-imino-6-oxo-4-phenylcyclohexylidene)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
SMILES[H]/N=C1\CC(c2ccccc2)CC(=O)\C1=C(/O)CCc1noc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C24H26N2O4/c1-24(2)12-20(29)23-17(26-30-21(23)13-24)8-9-18(27)22-16(25)10-15(11-19(22)28)14-6-4-3-5-7-14/h3-7,15,25,27H,8-13H2,1-2H3/b22-18-,25-16+
InChIKeySXZMCWXWWOIOCA-BXOHQCGVSA-N
XLogP4.74
TPSA104.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.74
H-Bond Donors ≤ 52
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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Related Compounds

3-[(3E)-3-(2-benzylimino-6-oxo-4-phenylcyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135627497
6-[[(2Z)-2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxo-5-phenylcyclohexylidene]amino]hexanoic acid
CID 135876160
3-[3-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540264
3-[3-[4,4-dimethyl-2-(4-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540268
3-[3-[2-(4-bromophenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540270
3-[(3Z)-3-(2-hexylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135627523
6,6-dimethyl-3-[2-(4-oxo-6-phenyl-6,7-dihydro-5H-2,1-benzoxazol-3-yl)ethyl]-5,7-dihydro-1,2-benzoxazol-4-one
CID 4511714
3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-phenyliminopropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135540232
3-[3-(4,4-dimethyl-2-naphthalen-2-ylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540275
6,6-dimethyl-3-[2-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)ethyl]-5,7-dihydro-2,1-benzoxazol-4-one
CID 4512501
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
3-[[(2Z)-2-[1-hydroxy-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-3-oxo-5-phenylcyclohexylidene]amino]propanoic acid
CID 135627572

Frequently Asked Questions

What is the IUPAC name of 3-[(3Z)-3-hydroxy-3-(2-imino-6-oxo-4-phenylcyclohexylidene)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The IUPAC name of 3-[(3Z)-3-hydroxy-3-(2-imino-6-oxo-4-phenylcyclohexylidene)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one (CID 135896115) is 3-[(3Z)-3-hydroxy-3-(2-imino-6-oxo-4-phenylcyclohexylidene)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one.
What is the SMILES notation for 3-[(3Z)-3-hydroxy-3-(2-imino-6-oxo-4-phenylcyclohexylidene)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The canonical SMILES for 3-[(3Z)-3-hydroxy-3-(2-imino-6-oxo-4-phenylcyclohexylidene)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is [H]/N=C1\CC(c2ccccc2)CC(=O)\C1=C(/O)CCc1noc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3-[(3Z)-3-hydroxy-3-(2-imino-6-oxo-4-phenylcyclohexylidene)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
The InChIKey is SXZMCWXWWOIOCA-BXOHQCGVSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-24(2)12-20(29)23-17(26-30-21(23)13-24)8-9-18(27)22-16(25)10-15(11-19(22)28)14-6-4-3-5-7-14/h3-7,15,25,27H,8-13H2,1-2H3/b22-18-,25-16+.
What are the key properties of 3-[(3Z)-3-hydroxy-3-(2-imino-6-oxo-4-phenylcyclohexylidene)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one?
3-[(3Z)-3-hydroxy-3-(2-imino-6-oxo-4-phenylcyclohexylidene)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one has a molecular weight of 406.48 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z)-3-hydroxy-3-(2-imino-6-oxo-4-phenylcyclohexylidene)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one is sourced from PubChem (CID 135896115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).