5-[(5-chloro-2-phenoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C19H16ClNO5 — CID 168540884

IUPAC5-[(5-chloro-2-phenoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cc(Cl)ccc2Oc2ccccc2)C(=O)O1
InChIInChI=1S/C19H16ClNO5/c1-19(2)25-17(22)14(18(23)26-19)11-21-15-10-12(20)8-9-16(15)24-13-6-4-3-5-7-13/h3-11,21H,1-2H3
InChIKeyWZVMPLDIWFNLQH-UHFFFAOYSA-N
MW373.79 g/mol
LogP4.26
Rot. Bonds4

About 5-[(5-chloro-2-phenoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(5-chloro-2-phenoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168540884) has the molecular formula C19H16ClNO5 and a molecular weight of 373.79 g/mol. Its IUPAC name is 5-[(5-chloro-2-phenoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(5-chloro-2-phenoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168540884
Molecular FormulaC19H16ClNO5
Molecular Weight373.79 g/mol
Exact Mass373.07
IUPAC Name5-[(5-chloro-2-phenoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=CNc2cc(Cl)ccc2Oc2ccccc2)C(=O)O1
InChIInChI=1S/C19H16ClNO5/c1-19(2)25-17(22)14(18(23)26-19)11-21-15-10-12(20)8-9-16(15)24-13-6-4-3-5-7-13/h3-11,21H,1-2H3
InChIKeyWZVMPLDIWFNLQH-UHFFFAOYSA-N
XLogP4.26
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 54.26
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

5-[[5-fluoro-2-(4-methoxyphenoxy)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539000
5-[(4-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540867
5-[(4-chloro-2-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54504748
5-[(3-bromo-5-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539977
5-[(2-chloro-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540827
5-[(2-benzoylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540797
methyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate
CID 168540661
N-(5-chloro-2-phenoxyphenyl)benzamide
CID 956230
5-[(2,3-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168541140
N-(5-chloro-2-phenoxyphenyl)-2,5-dimethylbenzamide
CID 100657509
5-[(3-chloro-2-ethoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537516
5-chloro-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(3-fluorophenyl)benzamide
CID 168540780

Frequently Asked Questions

What is the IUPAC name of 5-[(5-chloro-2-phenoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(5-chloro-2-phenoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168540884) is 5-[(5-chloro-2-phenoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(5-chloro-2-phenoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(5-chloro-2-phenoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=CNc2cc(Cl)ccc2Oc2ccccc2)C(=O)O1.
What is the InChIKey of 5-[(5-chloro-2-phenoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is WZVMPLDIWFNLQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO5/c1-19(2)25-17(22)14(18(23)26-19)11-21-15-10-12(20)8-9-16(15)24-13-6-4-3-5-7-13/h3-11,21H,1-2H3.
What are the key properties of 5-[(5-chloro-2-phenoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(5-chloro-2-phenoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 373.79 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-chloro-2-phenoxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168540884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).