2-[[(2Z)-2-[1-hydroxy-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-3-oxocyclohexylidene]amino]acetic acid

C24H24N2O6 — CID 135627391

IUPAC2-[[(2Z)-2-[1-hydroxy-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-3-oxocyclohexylidene]amino]acetic acid
SMILESO=C(O)C/N=C1\CCCC(=O)\C1=C(/O)CCc1noc2c1C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C24H24N2O6/c27-18-8-4-7-16(25-13-22(30)31)23(18)19(28)10-9-17-24-20(29)11-15(12-21(24)32-26-17)14-5-2-1-3-6-14/h1-3,5-6,15,28H,4,7-13H2,(H,30,31)/b23-19-,25-16+
InChIKeyZAEVGWBHABJOCL-AGGJPKSESA-N
MW436.46 g/mol
LogP3.61
Rot. Bonds6

About 2-[[(2Z)-2-[1-hydroxy-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-3-oxocyclohexylidene]amino]acetic acid

2-[[(2Z)-2-[1-hydroxy-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-3-oxocyclohexylidene]amino]acetic acid (PubChem CID 135627391) has the molecular formula C24H24N2O6 and a molecular weight of 436.46 g/mol. Its IUPAC name is 2-[[(2Z)-2-[1-hydroxy-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-3-oxocyclohexylidene]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2Z)-2-[1-hydroxy-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-3-oxocyclohexylidene]amino]acetic acid
PubChem CID135627391
Molecular FormulaC24H24N2O6
Molecular Weight436.46 g/mol
Exact Mass436.16
IUPAC Name2-[[(2Z)-2-[1-hydroxy-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-3-oxocyclohexylidene]amino]acetic acid
SMILESO=C(O)C/N=C1\CCCC(=O)\C1=C(/O)CCc1noc2c1C(=O)CC(c1ccccc1)C2
InChIInChI=1S/C24H24N2O6/c27-18-8-4-7-16(25-13-22(30)31)23(18)19(28)10-9-17-24-20(29)11-15(12-21(24)32-26-17)14-5-2-1-3-6-14/h1-3,5-6,15,28H,4,7-13H2,(H,30,31)/b23-19-,25-16+
InChIKeyZAEVGWBHABJOCL-AGGJPKSESA-N
XLogP3.61
TPSA130.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.61
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'}

Analyze 2-[[(2Z)-2-[1-hydroxy-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-3-oxocyclohexylidene]amino]acetic acid with MolForge

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Related Compounds

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
3-[(3Z)-3-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135627380
2-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxocyclohexylidene]amino]acetic acid
CID 135539928
3-[(3Z)-3-hydroxy-3-(2-oxo-4-phenyl-6-propyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135933121
3-[(3E)-3-hydroxy-3-(2-naphthalen-1-ylimino-6-oxo-4-phenylcyclohexylidene)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135627568
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-[(3Z)-3-hydroxy-3-(2-oxo-6-phenyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135867687
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
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-hydroxy-3-[2-(3-methoxyphenyl)imino-6-oxo-4-phenylcyclohexylidene]propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540329
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-[(3E)-3-(2-benzylimino-6-oxo-4-phenylcyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135627497

Frequently Asked Questions

What is the IUPAC name of 2-[[(2Z)-2-[1-hydroxy-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-3-oxocyclohexylidene]amino]acetic acid?
The IUPAC name of 2-[[(2Z)-2-[1-hydroxy-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-3-oxocyclohexylidene]amino]acetic acid (CID 135627391) is 2-[[(2Z)-2-[1-hydroxy-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-3-oxocyclohexylidene]amino]acetic acid.
What is the SMILES notation for 2-[[(2Z)-2-[1-hydroxy-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-3-oxocyclohexylidene]amino]acetic acid?
The canonical SMILES for 2-[[(2Z)-2-[1-hydroxy-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-3-oxocyclohexylidene]amino]acetic acid is O=C(O)C/N=C1\CCCC(=O)\C1=C(/O)CCc1noc2c1C(=O)CC(c1ccccc1)C2.
What is the InChIKey of 2-[[(2Z)-2-[1-hydroxy-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-3-oxocyclohexylidene]amino]acetic acid?
The InChIKey is ZAEVGWBHABJOCL-AGGJPKSESA-N. The full InChI is InChI=1S/C24H24N2O6/c27-18-8-4-7-16(25-13-22(30)31)23(18)19(28)10-9-17-24-20(29)11-15(12-21(24)32-26-17)14-5-2-1-3-6-14/h1-3,5-6,15,28H,4,7-13H2,(H,30,31)/b23-19-,25-16+.
What are the key properties of 2-[[(2Z)-2-[1-hydroxy-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-3-oxocyclohexylidene]amino]acetic acid?
2-[[(2Z)-2-[1-hydroxy-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-3-oxocyclohexylidene]amino]acetic acid has a molecular weight of 436.46 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2Z)-2-[1-hydroxy-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-3-oxocyclohexylidene]amino]acetic acid is sourced from PubChem (CID 135627391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).