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

C19H11ClF3N3O7 — CID 6845221

IUPAC1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H11ClF3N3O7/c1-33-14-6-8(5-13(15(14)27)26(31)32)4-10-16(28)24-18(30)25(17(10)29)12-7-9(19(21,22)23)2-3-11(12)20/h2-7,27H,1H3,(H,24,28,30)
InChIKeyXHVZITTZIUSXCF-UHFFFAOYSA-N
MW485.76 g/mol
LogP3.65
Rot. Bonds4

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

1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 6845221) has the molecular formula C19H11ClF3N3O7 and a molecular weight of 485.76 g/mol. Its IUPAC name is 1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID6845221
Molecular FormulaC19H11ClF3N3O7
Molecular Weight485.76 g/mol
Exact Mass485.02
IUPAC Name1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(C=C2C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H11ClF3N3O7/c1-33-14-6-8(5-13(15(14)27)26(31)32)4-10-16(28)24-18(30)25(17(10)29)12-7-9(19(21,22)23)2-3-11(12)20/h2-7,27H,1H3,(H,24,28,30)
InChIKeyXHVZITTZIUSXCF-UHFFFAOYSA-N
XLogP3.65
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.76
LogP ≤ 53.65
H-Bond Donors ≤ 52
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)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6860074
(5E)-5-[[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126085119
5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
CID 4119899
(5E)-5-[[3-chloro-5-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126087725
(5E)-1-(3-chloro-2-methylphenyl)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126093800
(5Z)-1-(3,4-dichlorophenyl)-5-[(3-ethoxy-4-hydroxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6860080
(5E)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2280674
(5E)-5-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126094449
(5E)-5-[[3,5-dichloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-1-(3,4-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126098935
(4E)-1-(4-chlorophenyl)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]pyrazolidine-3,5-dione
CID 1327926
1-cyclohexyl-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6797022
(4Z)-4-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]isoquinoline-1,3-dione
CID 47013723

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 6845221) is 1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione is COc1cc(C=C2C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc([N+](=O)[O-])c1O.
What is the InChIKey of 1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is XHVZITTZIUSXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF3N3O7/c1-33-14-6-8(5-13(15(14)27)26(31)32)4-10-16(28)24-18(30)25(17(10)29)12-7-9(19(21,22)23)2-3-11(12)20/h2-7,27H,1H3,(H,24,28,30).
What are the key properties of 1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione?
1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 485.76 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6845221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).