(5Z)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

C31H25BrN2O6 — CID 56727948

IUPAC(5Z)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C31H25BrN2O6/c1-3-39-27-17-19(16-26(32)28(27)40-18-21-9-6-8-20-7-4-5-10-24(20)21)15-25-29(35)33-31(37)34(30(25)36)22-11-13-23(38-2)14-12-22/h4-17H,3,18H2,1-2H3,(H,33,35,37)/b25-15-
InChIKeyXKZMJUSUBARQIH-MYYYXRDXSA-N
MW601.45 g/mol
LogP6.26
Rot. Bonds8

About (5Z)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

(5Z)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 56727948) has the molecular formula C31H25BrN2O6 and a molecular weight of 601.45 g/mol. Its IUPAC name is (5Z)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID56727948
Molecular FormulaC31H25BrN2O6
Molecular Weight601.45 g/mol
Exact Mass600.09
IUPAC Name(5Z)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C31H25BrN2O6/c1-3-39-27-17-19(16-26(32)28(27)40-18-21-9-6-8-20-7-4-5-10-24(20)21)15-25-29(35)33-31(37)34(30(25)36)22-11-13-23(38-2)14-12-22/h4-17H,3,18H2,1-2H3,(H,33,35,37)/b25-15-
InChIKeyXKZMJUSUBARQIH-MYYYXRDXSA-N
XLogP6.26
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.45
LogP ≤ 56.26
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

(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-[[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-phenylmethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126055598
(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 124601716
(5Z)-5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377454
(5E)-5-[[3-bromo-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-bromophenyl)-1,3-diazinane-2,4,6-trione
CID 124601581
1-(4-bromophenyl)-5-[[4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 3352455
5-[[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-cyclohexyl-1,3-diazinane-2,4,6-trione
CID 3689511
(5E)-5-[[3,5-dibromo-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126049479
(5E)-5-[[3,5-dichloro-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126046727
5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 4070399
4-[[2-bromo-4-[(E)-[1-(4-ethoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126078715
(5E)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126174202

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 56727948) is (5Z)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc(Br)c1OCc1cccc2ccccc12.
What is the InChIKey of (5Z)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is XKZMJUSUBARQIH-MYYYXRDXSA-N. The full InChI is InChI=1S/C31H25BrN2O6/c1-3-39-27-17-19(16-26(32)28(27)40-18-21-9-6-8-20-7-4-5-10-24(20)21)15-25-29(35)33-31(37)34(30(25)36)22-11-13-23(38-2)14-12-22/h4-17H,3,18H2,1-2H3,(H,33,35,37)/b25-15-.
What are the key properties of (5Z)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 601.45 g/mol, XLogP of 6.26, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 56727948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).