3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-methyliminopropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one

About 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-methyliminopropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one

3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-methyliminopropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 135540340) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-methyliminopropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name	3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-methyliminopropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
PubChem CID	135540340
Molecular Formula	C29H28N2O4
Molecular Weight	468.55 g/mol
Exact Mass	468.20
IUPAC Name	3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-methyliminopropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILES	C/N=C(\CCc1noc2c1C(=O)CC(c1ccccc1)C2)C1=C(O)CC(c2ccccc2)CC1=O
InChI	InChI=1S/C29H28N2O4/c1-30-22(28-24(32)14-20(15-25(28)33)18-8-4-2-5-9-18)12-13-23-29-26(34)16-21(17-27(29)35-31-23)19-10-6-3-7-11-19/h2-11,20-21,32H,12-17H2,1H3/b30-22+
InChIKey	NMIBBNRLYOPNFE-JBASAIQMSA-N
XLogP	5.55
TPSA	92.76 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-methyliminopropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?

The IUPAC name of 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-methyliminopropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one (CID 135540340) is 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-methyliminopropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one.

What is the SMILES notation for 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-methyliminopropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?

The canonical SMILES for 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-methyliminopropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one is C/N=C(\CCc1noc2c1C(=O)CC(c1ccccc1)C2)C1=C(O)CC(c2ccccc2)CC1=O.

What is the InChIKey of 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-methyliminopropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?

The InChIKey is NMIBBNRLYOPNFE-JBASAIQMSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-30-22(28-24(32)14-20(15-25(28)33)18-8-4-2-5-9-18)12-13-23-29-26(34)16-21(17-27(29)35-31-23)19-10-6-3-7-11-19/h2-11,20-21,32H,12-17H2,1H3/b30-22+.

What are the key properties of 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-methyliminopropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one?

3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-methyliminopropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 468.55 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-methyliminopropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 135540340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).