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

C22H22N2O4 — CID 135867687

IUPAC3-[(3Z)-3-hydroxy-3-(2-oxo-6-phenyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESO=C1CCCC(=N\c2ccccc2)/C1=C(/O)CCc1noc2c1C(=O)CCC2
InChIInChI=1S/C22H22N2O4/c25-17-9-4-8-15(23-14-6-2-1-3-7-14)21(17)19(27)13-12-16-22-18(26)10-5-11-20(22)28-24-16/h1-3,6-7,27H,4-5,8-13H2/b21-19-,23-15+
InChIKeyYKVSBRXEVMGZFW-CFXRXDTFSA-N
MW378.43 g/mol
LogP4.46
Rot. Bonds4

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

3-[(3Z)-3-hydroxy-3-(2-oxo-6-phenyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 135867687) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-[(3Z)-3-hydroxy-3-(2-oxo-6-phenyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-[(3Z)-3-hydroxy-3-(2-oxo-6-phenyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
PubChem CID135867687
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name3-[(3Z)-3-hydroxy-3-(2-oxo-6-phenyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESO=C1CCCC(=N\c2ccccc2)/C1=C(/O)CCc1noc2c1C(=O)CCC2
InChIInChI=1S/C22H22N2O4/c25-17-9-4-8-15(23-14-6-2-1-3-7-14)21(17)19(27)13-12-16-22-18(26)10-5-11-20(22)28-24-16/h1-3,6-7,27H,4-5,8-13H2/b21-19-,23-15+
InChIKeyYKVSBRXEVMGZFW-CFXRXDTFSA-N
XLogP4.46
TPSA92.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.46
H-Bond Donors ≤ 51
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-[(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-hydroxy-3-[2-(4-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540037
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
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-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-6-oxocyclohexylidene]-3-hydroxypropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135627320
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
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
3-[3-(2-tert-butylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135539910
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-[[(2E)-2-[1-hydroxy-3-(4-oxo-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
CID 135627423
methyl 4-hydroxy-4-(2-oxo-6-phenyliminocyclohexylidene)butanoate
CID 135526421
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3Z)-3-hydroxy-3-(2-oxo-6-phenyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The IUPAC name of 3-[(3Z)-3-hydroxy-3-(2-oxo-6-phenyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one (CID 135867687) is 3-[(3Z)-3-hydroxy-3-(2-oxo-6-phenyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one.
What is the SMILES notation for 3-[(3Z)-3-hydroxy-3-(2-oxo-6-phenyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The canonical SMILES for 3-[(3Z)-3-hydroxy-3-(2-oxo-6-phenyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one is O=C1CCCC(=N\c2ccccc2)/C1=C(/O)CCc1noc2c1C(=O)CCC2.
What is the InChIKey of 3-[(3Z)-3-hydroxy-3-(2-oxo-6-phenyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The InChIKey is YKVSBRXEVMGZFW-CFXRXDTFSA-N. The full InChI is InChI=1S/C22H22N2O4/c25-17-9-4-8-15(23-14-6-2-1-3-7-14)21(17)19(27)13-12-16-22-18(26)10-5-11-20(22)28-24-16/h1-3,6-7,27H,4-5,8-13H2/b21-19-,23-15+.
What are the key properties of 3-[(3Z)-3-hydroxy-3-(2-oxo-6-phenyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
3-[(3Z)-3-hydroxy-3-(2-oxo-6-phenyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 378.43 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3Z)-3-hydroxy-3-(2-oxo-6-phenyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 135867687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).