5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

C30H20Cl2N2O4 — CID 126055158

IUPAC5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1C(=Cc2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C30H20Cl2N2O4/c31-25-17-21(18-26(32)27(25)38-19-20-10-4-1-5-11-20)16-24-28(35)33(22-12-6-2-7-13-22)30(37)34(29(24)36)23-14-8-3-9-15-23/h1-18H,19H2
InChIKeySYWGAGQTKPVTBB-UHFFFAOYSA-N
MW543.41 g/mol
LogP7.16
Rot. Bonds6

About 5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (PubChem CID 126055158) has the molecular formula C30H20Cl2N2O4 and a molecular weight of 543.41 g/mol. Its IUPAC name is 5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
PubChem CID126055158
Molecular FormulaC30H20Cl2N2O4
Molecular Weight543.41 g/mol
Exact Mass542.08
IUPAC Name5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1C(=Cc2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C30H20Cl2N2O4/c31-25-17-21(18-26(32)27(25)38-19-20-10-4-1-5-11-20)16-24-28(35)33(22-12-6-2-7-13-22)30(37)34(29(24)36)23-14-8-3-9-15-23/h1-18H,19H2
InChIKeySYWGAGQTKPVTBB-UHFFFAOYSA-N
XLogP7.16
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.41
LogP ≤ 57.16
H-Bond Donors ≤ 50
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'}

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Related Compounds

5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126053554
4-[[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126075156
5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126050240
5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124600632
5-[(3,5-dichloro-2-ethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126054510
(4Z)-4-[[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 6102986
5-[[4-[(4-iodophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126004185
(5E)-1-(4-chlorophenyl)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126065049
(4Z)-4-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-2,5-diphenylpyrazol-3-one
CID 126098907
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 5050972
(5E)-5-[[3,5-dichloro-4-[(3-chlorophenyl)methoxy]phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 126065639
5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126073393

Frequently Asked Questions

What is the IUPAC name of 5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (CID 126055158) is 5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is O=C1C(=Cc2cc(Cl)c(OCc3ccccc3)c(Cl)c2)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1.
What is the InChIKey of 5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is SYWGAGQTKPVTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Cl2N2O4/c31-25-17-21(18-26(32)27(25)38-19-20-10-4-1-5-11-20)16-24-28(35)33(22-12-6-2-7-13-22)30(37)34(29(24)36)23-14-8-3-9-15-23/h1-18H,19H2.
What are the key properties of 5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?
5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 543.41 g/mol, XLogP of 7.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,5-dichloro-4-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126055158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).