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

C25H28N2O4 — CID 135933121

IUPAC3-[(3Z)-3-hydroxy-3-(2-oxo-4-phenyl-6-propyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESCCC/N=C1\CC(c2ccccc2)CC(=O)\C1=C(/O)CCc1noc2c1C(=O)CCC2
InChIInChI=1S/C25H28N2O4/c1-2-13-26-19-14-17(16-7-4-3-5-8-16)15-22(30)24(19)21(29)12-11-18-25-20(28)9-6-10-23(25)31-27-18/h3-5,7-8,17,29H,2,6,9-15H2,1H3/b24-21-,26-19+
InChIKeyYEJQRBNMIOGIRA-NNAJWQEXSA-N
MW420.51 g/mol
LogP4.94
Rot. Bonds6

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

3-[(3Z)-3-hydroxy-3-(2-oxo-4-phenyl-6-propyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 135933121) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[(3Z)-3-hydroxy-3-(2-oxo-4-phenyl-6-propyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-[(3Z)-3-hydroxy-3-(2-oxo-4-phenyl-6-propyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
PubChem CID135933121
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name3-[(3Z)-3-hydroxy-3-(2-oxo-4-phenyl-6-propyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESCCC/N=C1\CC(c2ccccc2)CC(=O)\C1=C(/O)CCc1noc2c1C(=O)CCC2
InChIInChI=1S/C25H28N2O4/c1-2-13-26-19-14-17(16-7-4-3-5-8-16)15-22(30)24(19)21(29)12-11-18-25-20(28)9-6-10-23(25)31-27-18/h3-5,7-8,17,29H,2,6,9-15H2,1H3/b24-21-,26-19+
InChIKeyYEJQRBNMIOGIRA-NNAJWQEXSA-N
XLogP4.94
TPSA92.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.94
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-[[(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
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
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
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-[(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-6-phenyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135867687
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-[(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-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-propan-2-yliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540111
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
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

Frequently Asked Questions

What is the IUPAC name of 3-[(3Z)-3-hydroxy-3-(2-oxo-4-phenyl-6-propyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The IUPAC name of 3-[(3Z)-3-hydroxy-3-(2-oxo-4-phenyl-6-propyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one (CID 135933121) is 3-[(3Z)-3-hydroxy-3-(2-oxo-4-phenyl-6-propyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one.
What is the SMILES notation for 3-[(3Z)-3-hydroxy-3-(2-oxo-4-phenyl-6-propyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The canonical SMILES for 3-[(3Z)-3-hydroxy-3-(2-oxo-4-phenyl-6-propyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one is CCC/N=C1\CC(c2ccccc2)CC(=O)\C1=C(/O)CCc1noc2c1C(=O)CCC2.
What is the InChIKey of 3-[(3Z)-3-hydroxy-3-(2-oxo-4-phenyl-6-propyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The InChIKey is YEJQRBNMIOGIRA-NNAJWQEXSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-2-13-26-19-14-17(16-7-4-3-5-8-16)15-22(30)24(19)21(29)12-11-18-25-20(28)9-6-10-23(25)31-27-18/h3-5,7-8,17,29H,2,6,9-15H2,1H3/b24-21-,26-19+.
What are the key properties of 3-[(3Z)-3-hydroxy-3-(2-oxo-4-phenyl-6-propyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
3-[(3Z)-3-hydroxy-3-(2-oxo-4-phenyl-6-propyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 420.51 g/mol, XLogP of 4.94, 6 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-4-phenyl-6-propyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 135933121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).