(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione

C24H16ClN3O6 — CID 1340473

IUPAC(5Z)-5-[[4-[(2-chlorophenyl)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(OCc2ccccc2Cl)cc1
InChIInChI=1S/C24H16ClN3O6/c25-21-7-2-1-4-16(21)14-34-19-10-8-15(9-11-19)12-20-22(29)26-24(31)27(23(20)30)17-5-3-6-18(13-17)28(32)33/h1-13H,14H2,(H,26,29,31)/b20-12-
InChIKeyDQQNVYWUIRGXSX-NDENLUEZSA-N
MW477.86 g/mol
LogP4.49
Rot. Bonds6

About (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 1340473) has the molecular formula C24H16ClN3O6 and a molecular weight of 477.86 g/mol. Its IUPAC name is (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID1340473
Molecular FormulaC24H16ClN3O6
Molecular Weight477.86 g/mol
Exact Mass477.07
IUPAC Name(5Z)-5-[[4-[(2-chlorophenyl)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(OCc2ccccc2Cl)cc1
InChIInChI=1S/C24H16ClN3O6/c25-21-7-2-1-4-16(21)14-34-19-10-8-15(9-11-19)12-20-22(29)26-24(31)27(23(20)30)17-5-3-6-18(13-17)28(32)33/h1-13H,14H2,(H,26,29,31)/b20-12-
InChIKeyDQQNVYWUIRGXSX-NDENLUEZSA-N
XLogP4.49
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.86
LogP ≤ 54.49
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

N-(2-chlorophenyl)-2-[4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126270848
(5E)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2287015
(5Z)-1-[4-[(2-chlorophenyl)methoxy]phenyl]-5-[(3-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2287016
(5E)-5-[[3,5-dichloro-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 126052663
1-(2-chlorophenyl)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1348415
(5Z)-1-(2-chlorophenyl)-5-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2275364
(5Z)-5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 21215592
(5E)-1-(3-chlorophenyl)-5-[(4-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126220796
5-[[2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 2902103
5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 6809616
(5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 2299110
N-(2-chlorophenyl)-2-[2,6-dichloro-4-[(Z)-[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 126266906

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione (CID 1340473) is (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[4-[(2-chlorophenyl)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(OCc2ccccc2Cl)cc1.
What is the InChIKey of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is DQQNVYWUIRGXSX-NDENLUEZSA-N. The full InChI is InChI=1S/C24H16ClN3O6/c25-21-7-2-1-4-16(21)14-34-19-10-8-15(9-11-19)12-20-22(29)26-24(31)27(23(20)30)17-5-3-6-18(13-17)28(32)33/h1-13H,14H2,(H,26,29,31)/b20-12-.
What are the key properties of (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 477.86 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1340473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).