5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione

C22H13BrClF3N2O5 — CID 4119899

IUPAC5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
SMILESC#CCOc1c(Br)cc(C=C2C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1OC
InChIInChI=1S/C22H13BrClF3N2O5/c1-3-6-34-18-14(23)8-11(9-17(18)33-2)7-13-19(30)28-21(32)29(20(13)31)16-10-12(22(25,26)27)4-5-15(16)24/h1,4-5,7-10H,6H2,2H3,(H,28,30,32)
InChIKeyJIPXQYZRDHQNPS-UHFFFAOYSA-N
MW557.71 g/mol
LogP4.81
Rot. Bonds5

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

5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione (PubChem CID 4119899) has the molecular formula C22H13BrClF3N2O5 and a molecular weight of 557.71 g/mol. Its IUPAC name is 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
PubChem CID4119899
Molecular FormulaC22H13BrClF3N2O5
Molecular Weight557.71 g/mol
Exact Mass555.96
IUPAC Name5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione
SMILESC#CCOc1c(Br)cc(C=C2C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1OC
InChIInChI=1S/C22H13BrClF3N2O5/c1-3-6-34-18-14(23)8-11(9-17(18)33-2)7-13-19(30)28-21(32)29(20(13)31)16-10-12(22(25,26)27)4-5-15(16)24/h1,4-5,7-10H,6H2,2H3,(H,28,30,32)
InChIKeyJIPXQYZRDHQNPS-UHFFFAOYSA-N
XLogP4.81
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.71
LogP ≤ 54.81
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-bromo-4-[(E)-[1-(2-chlorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126048322
1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-hydroxy-3-methoxy-5-nitrophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6845221
(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-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 124652668
(5E)-5-[(3,5-dibromo-4-prop-2-ynoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126053201
(5E)-5-[[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126073163
(5Z)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(2-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1349249
2-[2-bromo-4-[(E)-[1-(5-chloro-2-methylphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]acetamide
CID 126226206
(5E)-1-(2-chlorophenyl)-5-[(3,5-dibromo-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126060353
(5E)-1-[2-chloro-5-(trifluoromethyl)phenyl]-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2280674
1-(4-bromophenyl)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2893669
(5E)-5-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 2263778

Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 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) is 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione is C#CCOc1c(Br)cc(C=C2C(=O)NC(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1OC.
What is the InChIKey of 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is JIPXQYZRDHQNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13BrClF3N2O5/c1-3-6-34-18-14(23)8-11(9-17(18)33-2)7-13-19(30)28-21(32)29(20(13)31)16-10-12(22(25,26)27)4-5-15(16)24/h1,4-5,7-10H,6H2,2H3,(H,28,30,32).
What are the key properties of 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione?
5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 557.71 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1-[2-chloro-5-(trifluoromethyl)phenyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 4119899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).