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

C22H20N2O4 — CID 4508106

IUPAC3-[2-(4-oxo-6,7-dihydro-5H-2,1-benzoxazol-3-yl)ethyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESO=C1CCCc2noc(CCc3noc4c3C(=O)CC(c3ccccc3)C4)c21
InChIInChI=1S/C22H20N2O4/c25-17-8-4-7-15-21(17)19(27-23-15)10-9-16-22-18(26)11-14(12-20(22)28-24-16)13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2
InChIKeyFDQTXEMJTDZYQT-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.88
Rot. Bonds4

About 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

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 (PubChem CID 4508106) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[2-(4-oxo-6,7-dihydro-5H-2,1-benzoxazol-3-yl)ethyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
PubChem CID4508106
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name3-[2-(4-oxo-6,7-dihydro-5H-2,1-benzoxazol-3-yl)ethyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
SMILESO=C1CCCc2noc(CCc3noc4c3C(=O)CC(c3ccccc3)C4)c21
InChIInChI=1S/C22H20N2O4/c25-17-8-4-7-15-21(17)19(27-23-15)10-9-16-22-18(26)11-14(12-20(22)28-24-16)13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2
InChIKeyFDQTXEMJTDZYQT-UHFFFAOYSA-N
XLogP3.88
TPSA86.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,6-dimethyl-3-[2-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)ethyl]-5,7-dihydro-2,1-benzoxazol-4-one
CID 4512501
6,6-dimethyl-3-[2-(4-oxo-6-phenyl-6,7-dihydro-5H-2,1-benzoxazol-3-yl)ethyl]-5,7-dihydro-1,2-benzoxazol-4-one
CID 4511714
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-[3-butylimino-3-(2-hydroxy-6-oxocyclohexen-1-yl)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135539996
3-[(3Z)-3-hydroxy-3-(2-oxo-4-phenyl-6-propyliminocyclohexylidene)propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135933121
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
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-propan-2-yliminopropyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540111
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-[(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-(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
(NE)-N-[(6S)-6-phenyl-3-propyl-6,7-dihydro-5H-1,2-benzoxazol-4-ylidene]hydroxylamine
CID 6339675

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCCc2noc(CCc3noc4c3C(=O)CC(c3ccccc3)C4)c21.
What is the InChIKey of 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?
The InChIKey is FDQTXEMJTDZYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c25-17-8-4-7-15-21(17)19(27-23-15)10-9-16-22-18(26)11-14(12-20(22)28-24-16)13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2.
What are the key properties of 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?
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 has a molecular weight of 376.41 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4508106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).