(5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione

C20H12BrFN2O4 — CID 21212677

IUPAC(5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESC#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1Br
InChIInChI=1S/C20H12BrFN2O4/c1-2-8-28-17-7-6-12(10-16(17)21)9-15-18(25)23-20(27)24(19(15)26)14-5-3-4-13(22)11-14/h1,3-7,9-11H,8H2,(H,23,25,27)/b15-9-
InChIKeyPCLHWOHDKPKGHE-DHDCSXOGSA-N
MW443.23 g/mol
LogP3.27
Rot. Bonds4

About (5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 21212677) has the molecular formula C20H12BrFN2O4 and a molecular weight of 443.23 g/mol. Its IUPAC name is (5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID21212677
Molecular FormulaC20H12BrFN2O4
Molecular Weight443.23 g/mol
Exact Mass442.00
IUPAC Name(5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
SMILESC#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1Br
InChIInChI=1S/C20H12BrFN2O4/c1-2-8-28-17-7-6-12(10-16(17)21)9-15-18(25)23-20(27)24(19(15)26)14-5-3-4-13(22)11-14/h1,3-7,9-11H,8H2,(H,23,25,27)/b15-9-
InChIKeyPCLHWOHDKPKGHE-DHDCSXOGSA-N
XLogP3.27
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.23
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(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-prop-2-ynoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2292797
(5E)-1-(3,4-dichlorophenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2286920
(5Z)-1-(4-hydroxyphenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 121238131
(5Z)-1-(3,5-dimethylphenyl)-5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2267219
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 99653095
(5E)-5-[(3-bromo-4-propan-2-yloxyphenyl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 1323571
(5E)-1-(3,4-dimethylphenyl)-5-[(3-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2289435
2-[2-bromo-4-[[1-(3-nitrophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 2932257
(5E)-5-[(4-tert-butylphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 6077984
(5E)-5-[(3,5-dibromo-2-prop-2-ynoxyphenyl)methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126056007
(5E)-5-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 46496581

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione (CID 21212677) is (5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione is C#CCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1Br.
What is the InChIKey of (5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is PCLHWOHDKPKGHE-DHDCSXOGSA-N. The full InChI is InChI=1S/C20H12BrFN2O4/c1-2-8-28-17-7-6-12(10-16(17)21)9-15-18(25)23-20(27)24(19(15)26)14-5-3-4-13(22)11-14/h1,3-7,9-11H,8H2,(H,23,25,27)/b15-9-.
What are the key properties of (5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 443.23 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromo-4-prop-2-ynoxyphenyl)methylidene]-1-(3-fluorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21212677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).