(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

C27H23BrN2O6 — CID 98082835

IUPAC(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCc4ccc(Br)cc4)c(OC)c3)C2=O)cc1
InChIInChI=1S/C27H23BrN2O6/c1-3-35-21-11-9-20(10-12-21)30-26(32)22(25(31)29-27(30)33)14-18-6-13-23(24(15-18)34-2)36-16-17-4-7-19(28)8-5-17/h4-15H,3,16H2,1-2H3,(H,29,31,33)/b22-14-
InChIKeyJSRWMMDKRYLWCK-HMAPJEAMSA-N
MW551.39 g/mol
LogP5.10
Rot. Bonds8

About (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 98082835) has the molecular formula C27H23BrN2O6 and a molecular weight of 551.39 g/mol. Its IUPAC name is (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID98082835
Molecular FormulaC27H23BrN2O6
Molecular Weight551.39 g/mol
Exact Mass550.07
IUPAC Name(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCc4ccc(Br)cc4)c(OC)c3)C2=O)cc1
InChIInChI=1S/C27H23BrN2O6/c1-3-35-21-11-9-20(10-12-21)30-26(32)22(25(31)29-27(30)33)14-18-6-13-23(24(15-18)34-2)36-16-17-4-7-19(28)8-5-17/h4-15H,3,16H2,1-2H3,(H,29,31,33)/b22-14-
InChIKeyJSRWMMDKRYLWCK-HMAPJEAMSA-N
XLogP5.10
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.39
LogP ≤ 55.10
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

1-(4-bromophenyl)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4238985
(5Z)-1-(4-bromophenyl)-5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 98204107
(5Z)-5-[(3-ethoxy-4-methoxyphenyl)methylidene]-1-[4-[(4-methylphenyl)methoxy]phenyl]-1,3-diazinane-2,4,6-trione
CID 92914499
(5E)-5-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 99653095
1-(4-bromophenyl)-5-[[4-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5223994
4-[[2-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 1359357
4-[[2-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126082456
(5E)-1-(4-bromophenyl)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6277644
(5E)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 1359490
(5E)-1-(4-bromophenyl)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6277007
(5Z)-1-(4-bromophenyl)-5-[[4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 92949479
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-(4-ethoxyphenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126345734

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 98082835) is (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OCc4ccc(Br)cc4)c(OC)c3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is JSRWMMDKRYLWCK-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H23BrN2O6/c1-3-35-21-11-9-20(10-12-21)30-26(32)22(25(31)29-27(30)33)14-18-6-13-23(24(15-18)34-2)36-16-17-4-7-19(28)8-5-17/h4-15H,3,16H2,1-2H3,(H,29,31,33)/b22-14-.
What are the key properties of (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 551.39 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 98082835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).