methyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate

C15H13ClFNO6 — CID 168540661

IUPACmethyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)ccc(NC=C2C(=O)OC(C)(C)OC2=O)c1Cl
InChIInChI=1S/C15H13ClFNO6/c1-15(2)23-12(19)7(13(20)24-15)6-18-9-5-4-8(17)10(11(9)16)14(21)22-3/h4-6,18H,1-3H3
InChIKeyDNEZXVCXPKCZNR-UHFFFAOYSA-N
MW357.72 g/mol
LogP2.40
Rot. Bonds3

About methyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate

methyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate (PubChem CID 168540661) has the molecular formula C15H13ClFNO6 and a molecular weight of 357.72 g/mol. Its IUPAC name is methyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate
PubChem CID168540661
Molecular FormulaC15H13ClFNO6
Molecular Weight357.72 g/mol
Exact Mass357.04
IUPAC Namemethyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate
SMILESCOC(=O)c1c(F)ccc(NC=C2C(=O)OC(C)(C)OC2=O)c1Cl
InChIInChI=1S/C15H13ClFNO6/c1-15(2)23-12(19)7(13(20)24-15)6-18-9-5-4-8(17)10(11(9)16)14(21)22-3/h4-6,18H,1-3H3
InChIKeyDNEZXVCXPKCZNR-UHFFFAOYSA-N
XLogP2.40
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.72
LogP ≤ 52.40
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate with MolForge

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Related Compounds

2,2-dimethyl-5-[(2,3,4-trifluoroanilino)methylidene]-1,3-dioxane-4,6-dione
CID 168511579
5-[(4-chloro-2-hydroxyanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540867
methyl 3-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]benzoate
CID 118323992
5-[(2-chloro-3,6-difluoroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537935
methyl 5-bromo-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-fluorobenzoate
CID 168538645
5-[(4-fluoro-2-iodo-3-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168539198
5-chloro-2-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-N-(3-fluorophenyl)benzamide
CID 168540780
5-[(2-fluoro-4-iodoanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168511696
5-[(2,3-difluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540307
5-[(5-chloro-2-fluoro-4-methylanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168540424
5-[(4-chloro-2-nitroanilino)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 54504748
5-[[2-bromo-4-fluoro-3-(trifluoromethyl)anilino]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168537319

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate?
The IUPAC name of methyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate (CID 168540661) is methyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate.
What is the SMILES notation for methyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate?
The canonical SMILES for methyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate is COC(=O)c1c(F)ccc(NC=C2C(=O)OC(C)(C)OC2=O)c1Cl.
What is the InChIKey of methyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate?
The InChIKey is DNEZXVCXPKCZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO6/c1-15(2)23-12(19)7(13(20)24-15)6-18-9-5-4-8(17)10(11(9)16)14(21)22-3/h4-6,18H,1-3H3.
What are the key properties of methyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate?
methyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate has a molecular weight of 357.72 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-6-fluorobenzoate is sourced from PubChem (CID 168540661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).