6-(4-chlorophenyl)-4-(furan-2-yl)-3-(4-nitrophenyl)-1,3-oxazinan-2-one

C20H15ClN2O5 — CID 52938362

IUPAC6-(4-chlorophenyl)-4-(furan-2-yl)-3-(4-nitrophenyl)-1,3-oxazinan-2-one
SMILESO=C1OC(c2ccc(Cl)cc2)CC(c2ccco2)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15ClN2O5/c21-14-5-3-13(4-6-14)19-12-17(18-2-1-11-27-18)22(20(24)28-19)15-7-9-16(10-8-15)23(25)26/h1-11,17,19H,12H2
InChIKeyIRPWHMVFRCSVMR-UHFFFAOYSA-N
MW398.80 g/mol
LogP5.67
Rot. Bonds4

About 6-(4-chlorophenyl)-4-(furan-2-yl)-3-(4-nitrophenyl)-1,3-oxazinan-2-one

6-(4-chlorophenyl)-4-(furan-2-yl)-3-(4-nitrophenyl)-1,3-oxazinan-2-one (PubChem CID 52938362) has the molecular formula C20H15ClN2O5 and a molecular weight of 398.80 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-4-(furan-2-yl)-3-(4-nitrophenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-4-(furan-2-yl)-3-(4-nitrophenyl)-1,3-oxazinan-2-one
PubChem CID52938362
Molecular FormulaC20H15ClN2O5
Molecular Weight398.80 g/mol
Exact Mass398.07
IUPAC Name6-(4-chlorophenyl)-4-(furan-2-yl)-3-(4-nitrophenyl)-1,3-oxazinan-2-one
SMILESO=C1OC(c2ccc(Cl)cc2)CC(c2ccco2)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H15ClN2O5/c21-14-5-3-13(4-6-14)19-12-17(18-2-1-11-27-18)22(20(24)28-19)15-7-9-16(10-8-15)23(25)26/h1-11,17,19H,12H2
InChIKeyIRPWHMVFRCSVMR-UHFFFAOYSA-N
XLogP5.67
TPSA85.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.80
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,6-bis(4-nitrophenyl)-4-thiophen-2-yl-1,3-oxazinan-2-one
CID 52937999
(3S,7aS)-2-(4-chlorophenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 7105499
(3S)-3-(furan-2-yl)-5-methyl-2-(4-nitrophenyl)-3,4-dihydropyrazole
CID 7065439
(2S,4S,5R)-2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 702804
2-(4-chlorophenyl)-4-(4-nitrophenyl)-1,3-dioxan-5-ol
CID 2921539
(3R)-3-(furan-2-yl)-2-(4-nitrophenyl)-5-phenyl-3,4-dihydropyrazole
CID 95989229
(4Z)-1-(4-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(3-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108654713
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
6-(4-chlorophenyl)-3-(4-nitrophenyl)-4-pyridin-3-yl-4H-1,3-oxazin-2-one
CID 141243435
CID 70381437
CID 70381437
(4E,5S)-1-(4-chlorophenyl)-4-[hydroxy(phenyl)methylidene]-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 5441836
(4Z)-1-(3-chlorophenyl)-5-(furan-2-yl)-4-[hydroxy-(4-nitrophenyl)methylidene]pyrrolidine-2,3-dione
CID 108654799

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-4-(furan-2-yl)-3-(4-nitrophenyl)-1,3-oxazinan-2-one?
The IUPAC name of 6-(4-chlorophenyl)-4-(furan-2-yl)-3-(4-nitrophenyl)-1,3-oxazinan-2-one (CID 52938362) is 6-(4-chlorophenyl)-4-(furan-2-yl)-3-(4-nitrophenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for 6-(4-chlorophenyl)-4-(furan-2-yl)-3-(4-nitrophenyl)-1,3-oxazinan-2-one?
The canonical SMILES for 6-(4-chlorophenyl)-4-(furan-2-yl)-3-(4-nitrophenyl)-1,3-oxazinan-2-one is O=C1OC(c2ccc(Cl)cc2)CC(c2ccco2)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-(4-chlorophenyl)-4-(furan-2-yl)-3-(4-nitrophenyl)-1,3-oxazinan-2-one?
The InChIKey is IRPWHMVFRCSVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O5/c21-14-5-3-13(4-6-14)19-12-17(18-2-1-11-27-18)22(20(24)28-19)15-7-9-16(10-8-15)23(25)26/h1-11,17,19H,12H2.
What are the key properties of 6-(4-chlorophenyl)-4-(furan-2-yl)-3-(4-nitrophenyl)-1,3-oxazinan-2-one?
6-(4-chlorophenyl)-4-(furan-2-yl)-3-(4-nitrophenyl)-1,3-oxazinan-2-one has a molecular weight of 398.80 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-4-(furan-2-yl)-3-(4-nitrophenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 52938362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).