3-[3-(2-hydroxy-6-oxocyclohexen-1-yl)-3-prop-2-enyliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one

C19H22N2O4 — CID 135539877

IUPAC3-[3-(2-hydroxy-6-oxocyclohexen-1-yl)-3-prop-2-enyliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESC=CC/N=C(\CCc1noc2c1C(=O)CCC2)C1=C(O)CCCC1=O
InChIInChI=1S/C19H22N2O4/c1-2-11-20-12(18-14(22)5-3-6-15(18)23)9-10-13-19-16(24)7-4-8-17(19)25-21-13/h2,22H,1,3-11H2/b20-12+
InChIKeyQFTMGTQMTSXAKI-UDWIEESQSA-N
MW342.40 g/mol
LogP3.32
Rot. Bonds6

About 3-[3-(2-hydroxy-6-oxocyclohexen-1-yl)-3-prop-2-enyliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one

3-[3-(2-hydroxy-6-oxocyclohexen-1-yl)-3-prop-2-enyliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one (PubChem CID 135539877) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[3-(2-hydroxy-6-oxocyclohexen-1-yl)-3-prop-2-enyliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one.

Molecular Properties

Compound Name3-[3-(2-hydroxy-6-oxocyclohexen-1-yl)-3-prop-2-enyliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
PubChem CID135539877
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name3-[3-(2-hydroxy-6-oxocyclohexen-1-yl)-3-prop-2-enyliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESC=CC/N=C(\CCc1noc2c1C(=O)CCC2)C1=C(O)CCCC1=O
InChIInChI=1S/C19H22N2O4/c1-2-11-20-12(18-14(22)5-3-6-15(18)23)9-10-13-19-16(24)7-4-8-17(19)25-21-13/h2,22H,1,3-11H2/b20-12+
InChIKeyQFTMGTQMTSXAKI-UDWIEESQSA-N
XLogP3.32
TPSA92.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-hydroxy-6-oxocyclohexen-1-yl)-3-prop-2-enyliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The IUPAC name of 3-[3-(2-hydroxy-6-oxocyclohexen-1-yl)-3-prop-2-enyliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one (CID 135539877) is 3-[3-(2-hydroxy-6-oxocyclohexen-1-yl)-3-prop-2-enyliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one.
What is the SMILES notation for 3-[3-(2-hydroxy-6-oxocyclohexen-1-yl)-3-prop-2-enyliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The canonical SMILES for 3-[3-(2-hydroxy-6-oxocyclohexen-1-yl)-3-prop-2-enyliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one is C=CC/N=C(\CCc1noc2c1C(=O)CCC2)C1=C(O)CCCC1=O.
What is the InChIKey of 3-[3-(2-hydroxy-6-oxocyclohexen-1-yl)-3-prop-2-enyliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
The InChIKey is QFTMGTQMTSXAKI-UDWIEESQSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-2-11-20-12(18-14(22)5-3-6-15(18)23)9-10-13-19-16(24)7-4-8-17(19)25-21-13/h2,22H,1,3-11H2/b20-12+.
What are the key properties of 3-[3-(2-hydroxy-6-oxocyclohexen-1-yl)-3-prop-2-enyliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one?
3-[3-(2-hydroxy-6-oxocyclohexen-1-yl)-3-prop-2-enyliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one has a molecular weight of 342.40 g/mol, XLogP of 3.32, 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-oxocyclohexen-1-yl)-3-prop-2-enyliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one is sourced from PubChem (CID 135539877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).