(5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

C30H23ClN2O5 — CID 21377634

IUPAC(5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(Cl)c1OCc1cccc2ccccc12
InChIInChI=1S/C30H23ClN2O5/c1-18-8-3-6-13-25(18)33-29(35)23(28(34)32-30(33)36)14-19-15-24(31)27(26(16-19)37-2)38-17-21-11-7-10-20-9-4-5-12-22(20)21/h3-16H,17H2,1-2H3,(H,32,34,36)/b23-14+
InChIKeySUCAWGRKUSLELF-OEAKJJBVSA-N
MW526.98 g/mol
LogP6.06
Rot. Bonds6

About (5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione

(5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 21377634) has the molecular formula C30H23ClN2O5 and a molecular weight of 526.98 g/mol. Its IUPAC name is (5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID21377634
Molecular FormulaC30H23ClN2O5
Molecular Weight526.98 g/mol
Exact Mass526.13
IUPAC Name(5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(Cl)c1OCc1cccc2ccccc12
InChIInChI=1S/C30H23ClN2O5/c1-18-8-3-6-13-25(18)33-29(35)23(28(34)32-30(33)36)14-19-15-24(31)27(26(16-19)37-2)38-17-21-11-7-10-20-9-4-5-12-22(20)21/h3-16H,17H2,1-2H3,(H,32,34,36)/b23-14+
InChIKeySUCAWGRKUSLELF-OEAKJJBVSA-N
XLogP6.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.98
LogP ≤ 56.06
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(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-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377610
(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 124652668
(5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 97057873
1-benzyl-5-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2924625
(5E)-5-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377806
(5E)-5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1-(2,5-diethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 124531972
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1305030
(5E)-1-(3-chloro-2-methylphenyl)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126055986
(5E)-5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377403
(5Z)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 1336989
(5Z)-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377449

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione (CID 21377634) is (5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc(Cl)c1OCc1cccc2ccccc12.
What is the InChIKey of (5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is SUCAWGRKUSLELF-OEAKJJBVSA-N. The full InChI is InChI=1S/C30H23ClN2O5/c1-18-8-3-6-13-25(18)33-29(35)23(28(34)32-30(33)36)14-19-15-24(31)27(26(16-19)37-2)38-17-21-11-7-10-20-9-4-5-12-22(20)21/h3-16H,17H2,1-2H3,(H,32,34,36)/b23-14+.
What are the key properties of (5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione?
(5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 526.98 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 21377634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).