(2Z)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide

C15H15ClFNO4 — CID 22660910

IUPAC(2Z)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide
SMILESCN(Cc1ccc(F)c(Cl)c1)C(=O)/C=C1\OC(C)(C)OC1=O
InChIInChI=1S/C15H15ClFNO4/c1-15(2)21-12(14(20)22-15)7-13(19)18(3)8-9-4-5-11(17)10(16)6-9/h4-7H,8H2,1-3H3/b12-7-
InChIKeyXJYLHQCPMWSXNH-GHXNOFRVSA-N
MW327.74 g/mol
LogP2.63
Rot. Bonds3

About (2Z)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide

(2Z)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide (PubChem CID 22660910) has the molecular formula C15H15ClFNO4 and a molecular weight of 327.74 g/mol. Its IUPAC name is (2Z)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide.

Molecular Properties

Compound Name(2Z)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide
PubChem CID22660910
Molecular FormulaC15H15ClFNO4
Molecular Weight327.74 g/mol
Exact Mass327.07
IUPAC Name(2Z)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide
SMILESCN(Cc1ccc(F)c(Cl)c1)C(=O)/C=C1\OC(C)(C)OC1=O
InChIInChI=1S/C15H15ClFNO4/c1-15(2)21-12(14(20)22-15)7-13(19)18(3)8-9-4-5-11(17)10(16)6-9/h4-7H,8H2,1-3H3/b12-7-
InChIKeyXJYLHQCPMWSXNH-GHXNOFRVSA-N
XLogP2.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.74
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide?
The IUPAC name of (2Z)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide (CID 22660910) is (2Z)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide.
What is the SMILES notation for (2Z)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide?
The canonical SMILES for (2Z)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide is CN(Cc1ccc(F)c(Cl)c1)C(=O)/C=C1\OC(C)(C)OC1=O.
What is the InChIKey of (2Z)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide?
The InChIKey is XJYLHQCPMWSXNH-GHXNOFRVSA-N. The full InChI is InChI=1S/C15H15ClFNO4/c1-15(2)21-12(14(20)22-15)7-13(19)18(3)8-9-4-5-11(17)10(16)6-9/h4-7H,8H2,1-3H3/b12-7-.
What are the key properties of (2Z)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide?
(2Z)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide has a molecular weight of 327.74 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-ylidene)-N-methylacetamide is sourced from PubChem (CID 22660910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).