(5Z)-1-(3-chloro-4-methoxyphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

C22H15ClN2O5 — CID 6082178

IUPAC(5Z)-1-(3-chloro-4-methoxyphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccccc4)o3)C2=O)cc1Cl
InChIInChI=1S/C22H15ClN2O5/c1-29-19-9-7-14(11-17(19)23)25-21(27)16(20(26)24-22(25)28)12-15-8-10-18(30-15)13-5-3-2-4-6-13/h2-12H,1H3,(H,24,26,28)/b16-12-
InChIKeyXOEUMFQSWOFROK-VBKFSLOCSA-N
MW422.82 g/mol
LogP4.28
Rot. Bonds4

About (5Z)-1-(3-chloro-4-methoxyphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(3-chloro-4-methoxyphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 6082178) has the molecular formula C22H15ClN2O5 and a molecular weight of 422.82 g/mol. Its IUPAC name is (5Z)-1-(3-chloro-4-methoxyphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(3-chloro-4-methoxyphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID6082178
Molecular FormulaC22H15ClN2O5
Molecular Weight422.82 g/mol
Exact Mass422.07
IUPAC Name(5Z)-1-(3-chloro-4-methoxyphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccccc4)o3)C2=O)cc1Cl
InChIInChI=1S/C22H15ClN2O5/c1-29-19-9-7-14(11-17(19)23)25-21(27)16(20(26)24-22(25)28)12-15-8-10-18(30-15)13-5-3-2-4-6-13/h2-12H,1H3,(H,24,26,28)/b16-12-
InChIKeyXOEUMFQSWOFROK-VBKFSLOCSA-N
XLogP4.28
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.82
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-(3-chloro-4-methylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 3750689
1-(3-chloro-4-methylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1290246
methyl 4-[5-[[1-(3-chloro-4-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoate
CID 1395472
(5Z)-5-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2208474
1-(3,4-dimethylphenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1341344
(5E)-1-(4-butan-2-ylphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 56726996
methyl 4-[5-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoate
CID 96885762
1-(3-chloro-4-methoxyphenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6808690
1-(3-chloro-4-methoxyphenyl)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6795853
4-[5-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
CID 1270258
(5E)-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126017539
1-(4-chlorophenyl)-5-[[5-(4-fluorophenyl)furan-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3592544

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(3-chloro-4-methoxyphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(3-chloro-4-methoxyphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 6082178) is (5Z)-1-(3-chloro-4-methoxyphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(3-chloro-4-methoxyphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(3-chloro-4-methoxyphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccccc4)o3)C2=O)cc1Cl.
What is the InChIKey of (5Z)-1-(3-chloro-4-methoxyphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is XOEUMFQSWOFROK-VBKFSLOCSA-N. The full InChI is InChI=1S/C22H15ClN2O5/c1-29-19-9-7-14(11-17(19)23)25-21(27)16(20(26)24-22(25)28)12-15-8-10-18(30-15)13-5-3-2-4-6-13/h2-12H,1H3,(H,24,26,28)/b16-12-.
What are the key properties of (5Z)-1-(3-chloro-4-methoxyphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(3-chloro-4-methoxyphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 422.82 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(3-chloro-4-methoxyphenyl)-5-[(5-phenylfuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6082178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).