(5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione

C24H15ClFN3O6 — CID 2299110

IUPAC(5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C24H15ClFN3O6/c25-20-11-14(7-8-21(20)35-13-15-3-1-4-16(26)9-15)10-19-22(30)27-24(32)28(23(19)31)17-5-2-6-18(12-17)29(33)34/h1-12H,13H2,(H,27,30,32)/b19-10+
InChIKeyOHROWFADXBEGGY-VXLYETTFSA-N
MW495.85 g/mol
LogP4.63
Rot. Bonds6

About (5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2299110) has the molecular formula C24H15ClFN3O6 and a molecular weight of 495.85 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID2299110
Molecular FormulaC24H15ClFN3O6
Molecular Weight495.85 g/mol
Exact Mass495.06
IUPAC Name(5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIInChI=1S/C24H15ClFN3O6/c25-20-11-14(7-8-21(20)35-13-15-3-1-4-16(26)9-15)10-19-22(30)27-24(32)28(23(19)31)17-5-2-6-18(12-17)29(33)34/h1-12H,13H2,(H,27,30,32)/b19-10+
InChIKeyOHROWFADXBEGGY-VXLYETTFSA-N
XLogP4.63
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.85
LogP ≤ 54.63
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

(5E)-5-[[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126056386
(5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126052663
(5E)-5-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 1348148
3-[[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate
CID 2292603
(5E)-5-[[4-[(3-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126074714
2-[2-chloro-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126230435
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 6809616
(5Z)-5-[(3,4-diethoxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 1347862
(5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-[(3-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124533381
2-[2-chloro-4-[(E)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126229810
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 1340473
(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2300671

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione (CID 2299110) is (5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1ccc(OCc2cccc(F)c2)c(Cl)c1.
What is the InChIKey of (5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is OHROWFADXBEGGY-VXLYETTFSA-N. The full InChI is InChI=1S/C24H15ClFN3O6/c25-20-11-14(7-8-21(20)35-13-15-3-1-4-16(26)9-15)10-19-22(30)27-24(32)28(23(19)31)17-5-2-6-18(12-17)29(33)34/h1-12H,13H2,(H,27,30,32)/b19-10+.
What are the key properties of (5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 495.85 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2299110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).