1-(4-bromophenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C28H19BrN2O4 — CID 3352455

IUPAC1-(4-bromophenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(OCc2cccc3ccccc23)cc1
InChIInChI=1S/C28H19BrN2O4/c29-21-10-12-22(13-11-21)31-27(33)25(26(32)30-28(31)34)16-18-8-14-23(15-9-18)35-17-20-6-3-5-19-4-1-2-7-24(19)20/h1-16H,17H2,(H,30,32,34)
InChIKeyKUBOTPBBXLGZNK-UHFFFAOYSA-N
MW527.37 g/mol
LogP5.85
Rot. Bonds5

About 1-(4-bromophenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione

1-(4-bromophenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 3352455) has the molecular formula C28H19BrN2O4 and a molecular weight of 527.37 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(4-bromophenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID3352455
Molecular FormulaC28H19BrN2O4
Molecular Weight527.37 g/mol
Exact Mass526.05
IUPAC Name1-(4-bromophenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(OCc2cccc3ccccc23)cc1
InChIInChI=1S/C28H19BrN2O4/c29-21-10-12-22(13-11-21)31-27(33)25(26(32)30-28(31)34)16-18-8-14-23(15-9-18)35-17-20-6-3-5-19-4-1-2-7-24(19)20/h1-16H,17H2,(H,30,32,34)
InChIKeyKUBOTPBBXLGZNK-UHFFFAOYSA-N
XLogP5.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.37
LogP ≤ 55.85
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'}

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Related Compounds

1-(4-bromophenyl)-5-[[4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5098927
(5E)-5-[[3-bromo-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 124601581
(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126055598
(5E)-1-(4-bromophenyl)-5-[[4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124533344
(5E)-5-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126053555
(5E)-5-[[4-[(2,4-dibromophenyl)methoxy]phenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 126194430
1-(4-bromophenyl)-5-[[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5202184
(5Z)-1-(4-bromophenyl)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 92949479
(5Z)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 56727948
(5E)-3-(4-bromophenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126336098
(5E)-5-[[3,5-dibromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 126064457
5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 4274778

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-(4-bromophenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 3352455) is 1-(4-bromophenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-(4-bromophenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-(4-bromophenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1ccc(OCc2cccc3ccccc23)cc1.
What is the InChIKey of 1-(4-bromophenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is KUBOTPBBXLGZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrN2O4/c29-21-10-12-22(13-11-21)31-27(33)25(26(32)30-28(31)34)16-18-8-14-23(15-9-18)35-17-20-6-3-5-19-4-1-2-7-24(19)20/h1-16H,17H2,(H,30,32,34).
What are the key properties of 1-(4-bromophenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
1-(4-bromophenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 527.37 g/mol, XLogP of 5.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3352455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).