(5Z)-1-(4-bromophenyl)-5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

C27H23BrN2O7 — CID 98204107

IUPAC(5Z)-1-(4-bromophenyl)-5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2OC)cc1
InChIInChI=1S/C27H23BrN2O7/c1-34-20-8-10-21(11-9-20)36-13-14-37-23-12-3-17(16-24(23)35-2)15-22-25(31)29-27(33)30(26(22)32)19-6-4-18(28)5-7-19/h3-12,15-16H,13-14H2,1-2H3,(H,29,31,33)/b22-15-
InChIKeyRCLSYUNMAXDMDQ-JCMHNJIXSA-N
MW567.39 g/mol
LogP4.59
Rot. Bonds9

About (5Z)-1-(4-bromophenyl)-5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(4-bromophenyl)-5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 98204107) has the molecular formula C27H23BrN2O7 and a molecular weight of 567.39 g/mol. Its IUPAC name is (5Z)-1-(4-bromophenyl)-5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(4-bromophenyl)-5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID98204107
Molecular FormulaC27H23BrN2O7
Molecular Weight567.39 g/mol
Exact Mass566.07
IUPAC Name(5Z)-1-(4-bromophenyl)-5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2OC)cc1
InChIInChI=1S/C27H23BrN2O7/c1-34-20-8-10-21(11-9-20)36-13-14-37-23-12-3-17(16-24(23)35-2)15-22-25(31)29-27(33)30(26(22)32)19-6-4-18(28)5-7-19/h3-12,15-16H,13-14H2,1-2H3,(H,29,31,33)/b22-15-
InChIKeyRCLSYUNMAXDMDQ-JCMHNJIXSA-N
XLogP4.59
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.39
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[3-(4-chlorophenoxy)propoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 5223994
1-(4-bromophenyl)-5-[[4-[2-(4-cyclohexylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3541529
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3930343
1-(4-bromophenyl)-5-[[4-[2-(2,5-dimethylphenoxy)ethoxy]-3-methoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4036937
(5Z)-5-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 98082835
(5E)-1-(4-bromophenyl)-5-[(4-butoxy-3-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6277644
2-[2-methoxy-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetic acid
CID 1010661
(5E)-1-(4-bromophenyl)-5-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6277007
5-[(4-butoxy-3-methoxyphenyl)methylidene]-1-(3-methoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3306583
ethyl 2-[2-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetate
CID 5345689
5-[[4-[2-(4-bromophenoxy)ethoxy]phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 4274778
(5E)-5-[[5-bromo-2-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 98063003

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(4-bromophenyl)-5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(4-bromophenyl)-5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione (CID 98204107) is (5Z)-1-(4-bromophenyl)-5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(4-bromophenyl)-5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(4-bromophenyl)-5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is COc1ccc(OCCOc2ccc(/C=C3/C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)cc2OC)cc1.
What is the InChIKey of (5Z)-1-(4-bromophenyl)-5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is RCLSYUNMAXDMDQ-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H23BrN2O7/c1-34-20-8-10-21(11-9-20)36-13-14-37-23-12-3-17(16-24(23)35-2)15-22-25(31)29-27(33)30(26(22)32)19-6-4-18(28)5-7-19/h3-12,15-16H,13-14H2,1-2H3,(H,29,31,33)/b22-15-.
What are the key properties of (5Z)-1-(4-bromophenyl)-5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(4-bromophenyl)-5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 567.39 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(4-bromophenyl)-5-[[3-methoxy-4-[2-(4-methoxyphenoxy)ethoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 98204107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).