5-[(5-chloro-2-propoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C16H17ClN2O4 — CID 91962824

IUPAC5-[(5-chloro-2-propoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCCOc1ccc(Cl)cc1C=C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C16H17ClN2O4/c1-4-7-23-13-6-5-11(17)8-10(13)9-12-14(20)18(2)16(22)19(3)15(12)21/h5-6,8-9H,4,7H2,1-3H3
InChIKeyJGYHXLNSTTZTSL-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.56
Rot. Bonds4

About 5-[(5-chloro-2-propoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(5-chloro-2-propoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 91962824) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is 5-[(5-chloro-2-propoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[(5-chloro-2-propoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID91962824
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name5-[(5-chloro-2-propoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCCCOc1ccc(Cl)cc1C=C1C(=O)N(C)C(=O)N(C)C1=O
InChIInChI=1S/C16H17ClN2O4/c1-4-7-23-13-6-5-11(17)8-10(13)9-12-14(20)18(2)16(22)19(3)15(12)21/h5-6,8-9H,4,7H2,1-3H3
InChIKeyJGYHXLNSTTZTSL-UHFFFAOYSA-N
XLogP2.56
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-[(5-chloro-2-propoxyphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 91962769
5-[[4-(9,9-dimethylacridin-10-yl)-2,5-dipropoxyphenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 171405616
5-[(2,5-dimethoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 2833221
5-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 1271395
5-[[5-bromo-2-[2-(4-tert-butylphenoxy)ethoxy]phenyl]methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
CID 5110085
5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600129
(5E)-5-[(5-chloro-2-propoxyphenyl)methylidene]-3-ethyl-2-(4-fluorophenyl)imino-1,3-thiazolidin-4-one
CID 9485955
(5Z)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-methyl-3-propyl-1,3-diazinane-2,4,6-trione
CID 121238120
(5E)-5-[(2,4-dichlorophenyl)methylidene]-1-(3-ethoxy-4-propoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126209826
(5E)-5-[(5-chloro-2-prop-2-enoxyphenyl)methylidene]-1-[(3-methoxy-4-propoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 126137339
5-[(2,4-dichlorophenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 794556
5-[(2-butoxy-5-chlorophenyl)methylidene]-1-(3,4-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3992734

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-propoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[(5-chloro-2-propoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 91962824) is 5-[(5-chloro-2-propoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[(5-chloro-2-propoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[(5-chloro-2-propoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CCCOc1ccc(Cl)cc1C=C1C(=O)N(C)C(=O)N(C)C1=O.
What is the InChIKey of 5-[(5-chloro-2-propoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is JGYHXLNSTTZTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c1-4-7-23-13-6-5-11(17)8-10(13)9-12-14(20)18(2)16(22)19(3)15(12)21/h5-6,8-9H,4,7H2,1-3H3.
What are the key properties of 5-[(5-chloro-2-propoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?
5-[(5-chloro-2-propoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 336.78 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-propoxyphenyl)methylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 91962824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).