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

C27H22Cl2N2O4 — CID 126053554

IUPAC5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
SMILESCC(C)COc1c(Cl)cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1Cl
InChIInChI=1S/C27H22Cl2N2O4/c1-17(2)16-35-24-22(28)14-18(15-23(24)29)13-21-25(32)30(19-9-5-3-6-10-19)27(34)31(26(21)33)20-11-7-4-8-12-20/h3-15,17H,16H2,1-2H3
InChIKeyMWQGXIVYLFANCT-UHFFFAOYSA-N
MW509.39 g/mol
LogP6.61
Rot. Bonds6

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

5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (PubChem CID 126053554) has the molecular formula C27H22Cl2N2O4 and a molecular weight of 509.39 g/mol. Its IUPAC name is 5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
PubChem CID126053554
Molecular FormulaC27H22Cl2N2O4
Molecular Weight509.39 g/mol
Exact Mass508.10
IUPAC Name5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
SMILESCC(C)COc1c(Cl)cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1Cl
InChIInChI=1S/C27H22Cl2N2O4/c1-17(2)16-35-24-22(28)14-18(15-23(24)29)13-21-25(32)30(19-9-5-3-6-10-19)27(34)31(26(21)33)20-11-7-4-8-12-20/h3-15,17H,16H2,1-2H3
InChIKeyMWQGXIVYLFANCT-UHFFFAOYSA-N
XLogP6.61
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.39
LogP ≤ 56.61
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-phenylmethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126055158
(5E)-1-(4-bromophenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126050632
5-[(3,5-dichloro-2-ethoxyphenyl)methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126054510
(5E)-1-(3-chloro-4-methylphenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126050546
5-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 126050240
(5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126051833
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-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
CID 5050972
5-[(3,5-dichloro-4-ethoxyphenyl)methylidene]-3-phenylimidazolidine-2,4-dione
CID 4272376
[2-chloro-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenyl] benzenesulfonate
CID 126081118
propan-2-yl 2-[4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]acetate
CID 126193061
1-(4-chlorophenyl)-5-[[3-(2-methylpropoxy)phenyl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91518667

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (CID 126053554) is 5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is CC(C)COc1c(Cl)cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1Cl.
What is the InChIKey of 5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is MWQGXIVYLFANCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O4/c1-17(2)16-35-24-22(28)14-18(15-23(24)29)13-21-25(32)30(19-9-5-3-6-10-19)27(34)31(26(21)33)20-11-7-4-8-12-20/h3-15,17H,16H2,1-2H3.
What are the key properties of 5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?
5-[[3,5-dichloro-4-(2-methylpropoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 509.39 g/mol, XLogP of 6.61, 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-(2-methylpropoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126053554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).