(2Z)-4-methyl-2-[(3-nitrophenyl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

C26H22N2O5 — CID 110276158

IUPAC(2Z)-4-methyl-2-[(3-nitrophenyl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
SMILESCc1cc2c(c3c1C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)O3)CN(C(C)c1ccccc1)CO2
InChIInChI=1S/C26H22N2O5/c1-16-11-22-21(14-27(15-32-22)17(2)19-8-4-3-5-9-19)26-24(16)25(29)23(33-26)13-18-7-6-10-20(12-18)28(30)31/h3-13,17H,14-15H2,1-2H3/b23-13-
InChIKeyVXCWOBSWVBTAQC-QRVIBDJDSA-N
MW442.47 g/mol
LogP5.43
Rot. Bonds4

About (2Z)-4-methyl-2-[(3-nitrophenyl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

(2Z)-4-methyl-2-[(3-nitrophenyl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (PubChem CID 110276158) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is (2Z)-4-methyl-2-[(3-nitrophenyl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

Molecular Properties

Compound Name(2Z)-4-methyl-2-[(3-nitrophenyl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
PubChem CID110276158
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name(2Z)-4-methyl-2-[(3-nitrophenyl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
SMILESCc1cc2c(c3c1C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)O3)CN(C(C)c1ccccc1)CO2
InChIInChI=1S/C26H22N2O5/c1-16-11-22-21(14-27(15-32-22)17(2)19-8-4-3-5-9-19)26-24(16)25(29)23(33-26)13-18-7-6-10-20(12-18)28(30)31/h3-13,17H,14-15H2,1-2H3/b23-13-
InChIKeyVXCWOBSWVBTAQC-QRVIBDJDSA-N
XLogP5.43
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(3-methoxyphenyl)methylidene]-4-methyl-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276178
(2Z)-6-[(6-bromo-4H-1,3-benzodioxin-8-yl)methoxy]-4-methyl-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 95398848
4-methyl-9-(1-phenylethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 3841038
(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276390
(5Z)-5-[(3-nitrophenyl)methylidene]-3-[(1S)-1-phenylethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6981641
(2Z)-5-bromo-2-[(3-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 18823392
(2Z)-8-(1,1-dioxothiolan-3-yl)-4-methyl-2-(pyridin-2-ylmethylidene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276266
(2E)-8-[2-(2,4-dichlorophenyl)ethyl]-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 95399773
(2Z)-8-(1,3-benzodioxol-5-ylmethyl)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 95026612
1-[1-(3-nitrophenyl)ethyl]azocane
CID 55409923
propan-2-yl 2-[[2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 5266587
[(2Z)-2-[(3-nitrophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3-nitrobenzoate
CID 19260890

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-methyl-2-[(3-nitrophenyl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The IUPAC name of (2Z)-4-methyl-2-[(3-nitrophenyl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (CID 110276158) is (2Z)-4-methyl-2-[(3-nitrophenyl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.
What is the SMILES notation for (2Z)-4-methyl-2-[(3-nitrophenyl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The canonical SMILES for (2Z)-4-methyl-2-[(3-nitrophenyl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is Cc1cc2c(c3c1C(=O)/C(=C/c1cccc([N+](=O)[O-])c1)O3)CN(C(C)c1ccccc1)CO2.
What is the InChIKey of (2Z)-4-methyl-2-[(3-nitrophenyl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The InChIKey is VXCWOBSWVBTAQC-QRVIBDJDSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-16-11-22-21(14-27(15-32-22)17(2)19-8-4-3-5-9-19)26-24(16)25(29)23(33-26)13-18-7-6-10-20(12-18)28(30)31/h3-13,17H,14-15H2,1-2H3/b23-13-.
What are the key properties of (2Z)-4-methyl-2-[(3-nitrophenyl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
(2Z)-4-methyl-2-[(3-nitrophenyl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one has a molecular weight of 442.47 g/mol, XLogP of 5.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-methyl-2-[(3-nitrophenyl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is sourced from PubChem (CID 110276158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).