5-[[4-[(4-bromophenoxy)methyl]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione

C28H22Br2N2O5 — CID 3127580

IUPAC5-[[4-[(4-bromophenoxy)methyl]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
SMILESC=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1COc1ccc(Br)cc1
InChIInChI=1S/C28H22Br2N2O5/c1-3-4-18-13-17(15-25(36-2)24(18)16-37-22-11-7-20(30)8-12-22)14-23-26(33)31-28(35)32(27(23)34)21-9-5-19(29)6-10-21/h3,5-15H,1,4,16H2,2H3,(H,31,33,35)
InChIKeyZQCYFZBUORVAJQ-UHFFFAOYSA-N
MW626.30 g/mol
LogP6.19
Rot. Bonds8

About 5-[[4-[(4-bromophenoxy)methyl]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione

5-[[4-[(4-bromophenoxy)methyl]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 3127580) has the molecular formula C28H22Br2N2O5 and a molecular weight of 626.30 g/mol. Its IUPAC name is 5-[[4-[(4-bromophenoxy)methyl]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[4-[(4-bromophenoxy)methyl]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID3127580
Molecular FormulaC28H22Br2N2O5
Molecular Weight626.30 g/mol
Exact Mass623.99
IUPAC Name5-[[4-[(4-bromophenoxy)methyl]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
SMILESC=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1COc1ccc(Br)cc1
InChIInChI=1S/C28H22Br2N2O5/c1-3-4-18-13-17(15-25(36-2)24(18)16-37-22-11-7-20(30)8-12-22)14-23-26(33)31-28(35)32(27(23)34)21-9-5-19(29)6-10-21/h3,5-15H,1,4,16H2,2H3,(H,31,33,35)
InChIKeyZQCYFZBUORVAJQ-UHFFFAOYSA-N
XLogP6.19
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.30
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-1-(4-bromophenyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124533520
1-(4-bromophenyl)-5-[(3-methoxy-5-prop-2-enyl-4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2893669
(5E)-5-[(3-methoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126070336
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126070506
(5E)-1-[4-(1-adamantyl)phenyl]-5-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 124601156
(5E)-5-[(3,4-diethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126077170
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126076550
(5E)-5-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-1-(4-hydroxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126073971
(5E)-5-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 124532449
(5E)-5-[(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126078309
(5E)-1-(4-ethoxyphenyl)-5-[(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126080727
(5Z)-1-(4-bromophenyl)-5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98204107

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-bromophenoxy)methyl]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[4-[(4-bromophenoxy)methyl]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione (CID 3127580) is 5-[[4-[(4-bromophenoxy)methyl]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[4-[(4-bromophenoxy)methyl]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[4-[(4-bromophenoxy)methyl]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione is C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1COc1ccc(Br)cc1.
What is the InChIKey of 5-[[4-[(4-bromophenoxy)methyl]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is ZQCYFZBUORVAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Br2N2O5/c1-3-4-18-13-17(15-25(36-2)24(18)16-37-22-11-7-20(30)8-12-22)14-23-26(33)31-28(35)32(27(23)34)21-9-5-19(29)6-10-21/h3,5-15H,1,4,16H2,2H3,(H,31,33,35).
What are the key properties of 5-[[4-[(4-bromophenoxy)methyl]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione?
5-[[4-[(4-bromophenoxy)methyl]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 626.30 g/mol, XLogP of 6.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-bromophenoxy)methyl]-3-methoxy-5-prop-2-enylphenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 3127580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).