(5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

C22H14ClN3O7 — CID 1362929

IUPAC(5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H14ClN3O7/c1-32-14-6-8-16(18(11-14)26(30)31)19-9-7-15(33-19)10-17-20(27)24-22(29)25(21(17)28)13-4-2-12(23)3-5-13/h2-11H,1H3,(H,24,27,29)/b17-10+
InChIKeyMJQUHJIPIMGTIL-LICLKQGHSA-N
MW467.82 g/mol
LogP4.18
Rot. Bonds5

About (5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1362929) has the molecular formula C22H14ClN3O7 and a molecular weight of 467.82 g/mol. Its IUPAC name is (5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1362929
Molecular FormulaC22H14ClN3O7
Molecular Weight467.82 g/mol
Exact Mass467.05
IUPAC Name(5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H14ClN3O7/c1-32-14-6-8-16(18(11-14)26(30)31)19-9-7-15(33-19)10-17-20(27)24-22(29)25(21(17)28)13-4-2-12(23)3-5-13/h2-11H,1H3,(H,24,27,29)/b17-10+
InChIKeyMJQUHJIPIMGTIL-LICLKQGHSA-N
XLogP4.18
TPSA131.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.82
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(5Z)-5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2254558
(5Z)-1-(4-bromophenyl)-5-[[5-(4-ethoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 56727961
(4Z)-1-(3,4-dichlorophenyl)-4-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]pyrazolidine-3,5-dione
CID 1361974
5-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 3588939
(5E)-5-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-3-(4-chlorophenyl)imidazolidine-2,4-dione
CID 126246526
1-(4-methoxyphenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3754434
(5Z)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1359205
(5Z)-1-(3-chloro-4-methylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2300372
4-chloro-3-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1269383
1-(4-chlorophenyl)-5-[(5-nitrofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1353327
(5E)-5-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2263705
1-(3,4-dimethylphenyl)-5-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1338067

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1362929) is (5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)o2)c([N+](=O)[O-])c1.
What is the InChIKey of (5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is MJQUHJIPIMGTIL-LICLKQGHSA-N. The full InChI is InChI=1S/C22H14ClN3O7/c1-32-14-6-8-16(18(11-14)26(30)31)19-9-7-15(33-19)10-17-20(27)24-22(29)25(21(17)28)13-4-2-12(23)3-5-13/h2-11H,1H3,(H,24,27,29)/b17-10+.
What are the key properties of (5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 467.82 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-chlorophenyl)-5-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1362929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).