5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

C27H23ClN2O7 — CID 2885015

IUPAC5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCCOc4ccccc4)c(OC)c3)C2=O)cc1
InChIInChI=1S/C27H23ClN2O7/c1-34-19-10-8-18(9-11-19)30-26(32)21(25(31)29-27(30)33)14-17-15-22(28)24(23(16-17)35-2)37-13-12-36-20-6-4-3-5-7-20/h3-11,14-16H,12-13H2,1-2H3,(H,29,31,33)
InChIKeyKXACPVRKLNSYIH-UHFFFAOYSA-N
MW522.94 g/mol
LogP4.48
Rot. Bonds9

About 5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione

5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 2885015) has the molecular formula C27H23ClN2O7 and a molecular weight of 522.94 g/mol. Its IUPAC name is 5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
PubChem CID2885015
Molecular FormulaC27H23ClN2O7
Molecular Weight522.94 g/mol
Exact Mass522.12
IUPAC Name5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
SMILESCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCCOc4ccccc4)c(OC)c3)C2=O)cc1
InChIInChI=1S/C27H23ClN2O7/c1-34-19-10-8-18(9-11-19)30-26(32)21(25(31)29-27(30)33)14-17-15-22(28)24(23(16-17)35-2)37-13-12-36-20-6-4-3-5-7-20/h3-11,14-16H,12-13H2,1-2H3,(H,29,31,33)
InChIKeyKXACPVRKLNSYIH-UHFFFAOYSA-N
XLogP4.48
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.94
LogP ≤ 54.48
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

5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 5110088
5-[[3-chloro-5-methoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 3566302
4-[[2-chloro-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126080052
(5E)-5-[[3-chloro-4-[2-(3,4-dimethylphenoxy)ethoxy]-5-methoxyphenyl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 98095840
(5E)-1-(4-methoxyphenyl)-5-[[2-(2-phenoxyethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2241802
(5E)-5-[(3-chloro-4,5-dimethoxyphenyl)methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1362084
2-[2-chloro-6-methoxy-4-[(E)-[2,4,6-trioxo-1-(4-phenylmethoxyphenyl)-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-phenylacetamide
CID 126060776
2-[2-chloro-6-methoxy-4-[(E)-[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 126225853
(5E)-5-[[3,5-dichloro-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126048072
2-[2-chloro-4-[(E)-[1-(4-fluorophenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methoxyphenyl)acetamide
CID 126382182
4-[(5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-2,4,6-trioxo-1,3-diazinan-1-yl]benzoic acid
CID 2287225
(4Z)-4-[[3-chloro-5-methoxy-4-(3-phenoxypropoxy)phenyl]methylidene]-1-phenylpyrazolidine-3,5-dione
CID 22307779

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione (CID 2885015) is 5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(OCCOc4ccccc4)c(OC)c3)C2=O)cc1.
What is the InChIKey of 5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is KXACPVRKLNSYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O7/c1-34-19-10-8-18(9-11-19)30-26(32)21(25(31)29-27(30)33)14-17-15-22(28)24(23(16-17)35-2)37-13-12-36-20-6-4-3-5-7-20/h3-11,14-16H,12-13H2,1-2H3,(H,29,31,33).
What are the key properties of 5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione?
5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 522.94 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-chloro-5-methoxy-4-(2-phenoxyethoxy)phenyl]methylidene]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2885015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).