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

C25H28N2O4 — CID 135540111

IUPAC3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-propan-2-yliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESCC(C)/N=C(\CCc1noc2c1C(=O)CCC2)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C25H28N2O4/c1-15(2)26-18(11-12-19-25-20(28)9-6-10-23(25)31-27-19)24-21(29)13-17(14-22(24)30)16-7-4-3-5-8-16/h3-5,7-8,15,17,29H,6,9-14H2,1-2H3/b26-18+
InChIKeyRZGRODZSQKUDKJ-NLRVBDNBSA-N
MW420.51 g/mol
LogP4.93
Rot. Bonds6

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

3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-propan-2-yliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 135540111) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-propan-2-yliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-propan-2-yliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
PubChem CID135540111
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-propan-2-yliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESCC(C)/N=C(\CCc1noc2c1C(=O)CCC2)C1=C(O)CC(c2ccccc2)CC1=O
InChIInChI=1S/C25H28N2O4/c1-15(2)26-18(11-12-19-25-20(28)9-6-10-23(25)31-27-19)24-21(29)13-17(14-22(24)30)16-7-4-3-5-8-16/h3-5,7-8,15,17,29H,6,9-14H2,1-2H3/b26-18+
InChIKeyRZGRODZSQKUDKJ-NLRVBDNBSA-N
XLogP4.93
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 ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-phenyliminopropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135540232
3-[3-butylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135539996
3-[3-(4-bromophenyl)imino-3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540358
3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135539879
3-[(3Z)-3-hydroxy-3-(2-oxo-4-phenyl-6-propyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135933121
3-[3-benzylimino-3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540291
3-[3-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(2-methylphenyl)iminopropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540294
3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]propanoic acid
CID 135540306
3-[3-butan-2-ylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135539937
3-[2-(4-oxo-6,7-dihydro-5H-2,1-benzoxazol-3-yl)ethyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 4508106
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-propan-2-yliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The IUPAC name of 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) is 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-propan-2-yliminopropyl]-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-propan-2-yliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The canonical SMILES for 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-propan-2-yliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one is CC(C)/N=C(\CCc1noc2c1C(=O)CCC2)C1=C(O)CC(c2ccccc2)CC1=O.
What is the InChIKey of 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-propan-2-yliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The InChIKey is RZGRODZSQKUDKJ-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-15(2)26-18(11-12-19-25-20(28)9-6-10-23(25)31-27-19)24-21(29)13-17(14-22(24)30)16-7-4-3-5-8-16/h3-5,7-8,15,17,29H,6,9-14H2,1-2H3/b26-18+.
What are the key properties of 3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-propan-2-yliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
3-[3-(2-hydroxy-6-oxo-4-phenylcyclohexen-1-yl)-3-propan-2-yliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 420.51 g/mol, XLogP of 4.93, 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-propan-2-yliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 135540111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).