(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione

C23H17N3O6 — CID 2258373

IUPAC(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2=O)c1
InChIInChI=1S/C23H17N3O6/c1-13-4-3-5-15(10-13)25-22(28)19(21(27)24-23(25)29)12-17-7-9-20(32-17)18-8-6-16(26(30)31)11-14(18)2/h3-12H,1-2H3,(H,24,27,29)/b19-12-
InChIKeyBAWHZXAVGAFSAV-UNOMPAQXSA-N
MW431.40 g/mol
LogP4.14
Rot. Bonds4

About (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2258373) has the molecular formula C23H17N3O6 and a molecular weight of 431.40 g/mol. Its IUPAC name is (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID2258373
Molecular FormulaC23H17N3O6
Molecular Weight431.40 g/mol
Exact Mass431.11
IUPAC Name(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2=O)c1
InChIInChI=1S/C23H17N3O6/c1-13-4-3-5-15(10-13)25-22(28)19(21(27)24-23(25)29)12-17-7-9-20(32-17)18-8-6-16(26(30)31)11-14(18)2/h3-12H,1-2H3,(H,24,27,29)/b19-12-
InChIKeyBAWHZXAVGAFSAV-UNOMPAQXSA-N
XLogP4.14
TPSA122.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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

5-{[5-(4-nitrophenyl)furan-2-yl]methylidene}-2-thioxodihydropyrimidine-4,6(1H,5H)-dione
CID 698872
High Temperature Requirement A2 Inhibitor I
CID 1102771
(5E)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1903398
(5E)-1-(3,5-dimethylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2292609
3-Hydroxy-2-[5-(2-methyl-4-nitrophenyl)furan-2-yl]-1,2-dihydroquinazolin-4-one
CID 4171355
(5E)-1-(3-bromophenyl)-5-{[5-(2-nitrophenyl)furan-2-yl]methylidene}-1,3-diazinane-2,4,6-trione
CID 1360949
5-[1-(5-Nitro-furan-2-yl)-meth-(Z)-ylidene]-1-m-tolyl-pyrimidine-2,4,6-trione
CID 2201978
1-(3,4-dimethylphenyl)-5-[3-(2-furyl)-2-propen-1-ylidene]-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 2275810
N-[2-benzoyl-4-[[(E)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]phenyl]-2-phenylpropanamide
CID 44346745
(E)-N-[3-benzoyl-4-[[2-(2-methylphenyl)acetyl]amino]phenyl]-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 44346776
(5E)-1-(4-methylphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2201932
ethyl 2-[5-[(Z)-[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 1016049

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 2258373) is (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is Cc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4C)o3)C2=O)c1.
What is the InChIKey of (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is BAWHZXAVGAFSAV-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H17N3O6/c1-13-4-3-5-15(10-13)25-22(28)19(21(27)24-23(25)29)12-17-7-9-20(32-17)18-8-6-16(26(30)31)11-14(18)2/h3-12H,1-2H3,(H,24,27,29)/b19-12-.
What are the key properties of (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 431.40 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2258373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).