3-[(3E)-3-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-6-oxocyclohexylidene]-3-hydroxypropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one

C26H30N2O6 — CID 135627320

IUPAC3-[(3E)-3-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-6-oxocyclohexylidene]-3-hydroxypropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESCOc1ccc(CC/N=C2\CCCC(=O)\C2=C(\O)CCc2noc3c2C(=O)CCC3)cc1OC
InChIInChI=1S/C26H30N2O6/c1-32-22-12-9-16(15-24(22)33-2)13-14-27-17-5-3-6-19(29)25(17)21(31)11-10-18-26-20(30)7-4-8-23(26)34-28-18/h9,12,15,31H,3-8,10-11,13-14H2,1-2H3/b25-21+,27-17+
InChIKeyPMYTZOMZYZCVBW-DWSDKPIQSA-N
MW466.53 g/mol
LogP4.39
Rot. Bonds8

About 3-[(3E)-3-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-6-oxocyclohexylidene]-3-hydroxypropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one

3-[(3E)-3-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-6-oxocyclohexylidene]-3-hydroxypropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 135627320) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is 3-[(3E)-3-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-6-oxocyclohexylidene]-3-hydroxypropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-[(3E)-3-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-6-oxocyclohexylidene]-3-hydroxypropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
PubChem CID135627320
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name3-[(3E)-3-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-6-oxocyclohexylidene]-3-hydroxypropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESCOc1ccc(CC/N=C2\CCCC(=O)\C2=C(\O)CCc2noc3c2C(=O)CCC3)cc1OC
InChIInChI=1S/C26H30N2O6/c1-32-22-12-9-16(15-24(22)33-2)13-14-27-17-5-3-6-19(29)25(17)21(31)11-10-18-26-20(30)7-4-8-23(26)34-28-18/h9,12,15,31H,3-8,10-11,13-14H2,1-2H3/b25-21+,27-17+
InChIKeyPMYTZOMZYZCVBW-DWSDKPIQSA-N
XLogP4.39
TPSA111.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(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
3-[(3Z)-3-hydroxy-3-(2-oxo-4-phenyl-6-propyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135933121
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-[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
3-[3-(2-tert-butylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135539910
3-[(3Z)-3-hydroxy-3-[2-(4-nitrophenyl)imino-6-oxocyclohexylidene]propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135627358
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-[2-(3,4-dimethoxyphenyl)ethylimino]-2-[hydroxy(phenyl)methylidene]-5,5-dimethylcyclohexan-1-one
CID 135439409
3-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
CID 135540162
3-[[(2Z)-2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
CID 135627482
2-[(3,4,5-trimethoxyphenyl)methylimino]cyclohexan-1-one
CID 91113402
N-[(E)-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]pyridine-4-carboxamide
CID 19158272

Frequently Asked Questions

What is the IUPAC name of 3-[(3E)-3-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-6-oxocyclohexylidene]-3-hydroxypropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The IUPAC name of 3-[(3E)-3-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-6-oxocyclohexylidene]-3-hydroxypropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one (CID 135627320) is 3-[(3E)-3-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-6-oxocyclohexylidene]-3-hydroxypropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one.
What is the SMILES notation for 3-[(3E)-3-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-6-oxocyclohexylidene]-3-hydroxypropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The canonical SMILES for 3-[(3E)-3-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-6-oxocyclohexylidene]-3-hydroxypropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one is COc1ccc(CC/N=C2\CCCC(=O)\C2=C(\O)CCc2noc3c2C(=O)CCC3)cc1OC.
What is the InChIKey of 3-[(3E)-3-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-6-oxocyclohexylidene]-3-hydroxypropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The InChIKey is PMYTZOMZYZCVBW-DWSDKPIQSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-32-22-12-9-16(15-24(22)33-2)13-14-27-17-5-3-6-19(29)25(17)21(31)11-10-18-26-20(30)7-4-8-23(26)34-28-18/h9,12,15,31H,3-8,10-11,13-14H2,1-2H3/b25-21+,27-17+.
What are the key properties of 3-[(3E)-3-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-6-oxocyclohexylidene]-3-hydroxypropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
3-[(3E)-3-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-6-oxocyclohexylidene]-3-hydroxypropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 466.53 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E)-3-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-6-oxocyclohexylidene]-3-hydroxypropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 135627320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).