3-[[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate

C25H15ClFN2O6- — CID 2292603

IUPAC3-[[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate
SMILESO=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(OCc2cccc(C(=O)[O-])c2)c(Cl)c1
InChIInChI=1S/C25H16ClFN2O6/c26-20-12-14(4-9-21(20)35-13-15-2-1-3-16(10-15)24(32)33)11-19-22(30)28-25(34)29(23(19)31)18-7-5-17(27)6-8-18/h1-12H,13H2,(H,32,33)(H,28,30,34)/p-1/b19-11+
InChIKeyUEUGRVVEYRPPLU-YBFXNURJSA-M
MW493.85 g/mol
LogP3.09
Rot. Bonds6

About 3-[[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate

3-[[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate (PubChem CID 2292603) has the molecular formula C25H15ClFN2O6- and a molecular weight of 493.85 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Name3-[[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate
PubChem CID2292603
Molecular FormulaC25H15ClFN2O6-
Molecular Weight493.85 g/mol
Exact Mass493.06
IUPAC Name3-[[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate
SMILESO=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(OCc2cccc(C(=O)[O-])c2)c(Cl)c1
InChIInChI=1S/C25H16ClFN2O6/c26-20-12-14(4-9-21(20)35-13-15-2-1-3-16(10-15)24(32)33)11-19-22(30)28-25(34)29(23(19)31)18-7-5-17(27)6-8-18/h1-12H,13H2,(H,32,33)(H,28,30,34)/p-1/b19-11+
InChIKeyUEUGRVVEYRPPLU-YBFXNURJSA-M
XLogP3.09
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.85
LogP ≤ 53.09
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'}

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Related Compounds

(5E)-5-[[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(3-nitrophenyl)-1,3-diazinane-2,4,6-trione
CID 2299110
3-[[4-[[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 2918409
(5E)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 126065639
3-[[2-chloro-4-[(2,5-dioxo-1-phenylimidazolidin-4-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 988624
2-[2-chloro-4-[(E)-(2,4,6-trioxo-1-phenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 2162027
(5E)-5-[[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 1343089
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-iodophenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532499
(5E)-5-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 2300671
(5Z)-5-[(3-chloro-4-ethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1372867
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1359490
(5E)-1-(4-chlorophenyl)-5-[[3,5-dichloro-2-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126060837
4-[[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoate
CID 6979977

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate?
The IUPAC name of 3-[[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate (CID 2292603) is 3-[[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for 3-[[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate?
The canonical SMILES for 3-[[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate is O=C1NC(=O)N(c2ccc(F)cc2)C(=O)/C1=C/c1ccc(OCc2cccc(C(=O)[O-])c2)c(Cl)c1.
What is the InChIKey of 3-[[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate?
The InChIKey is UEUGRVVEYRPPLU-YBFXNURJSA-M. The full InChI is InChI=1S/C25H16ClFN2O6/c26-20-12-14(4-9-21(20)35-13-15-2-1-3-16(10-15)24(32)33)11-19-22(30)28-25(34)29(23(19)31)18-7-5-17(27)6-8-18/h1-12H,13H2,(H,32,33)(H,28,30,34)/p-1/b19-11+.
What are the key properties of 3-[[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate?
3-[[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate has a molecular weight of 493.85 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 2292603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).