[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C18H15ClFNO5 — CID 30473677

IUPAC[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15ClFNO5/c1-21(8-12-13(19)3-2-4-14(12)20)17(22)9-24-18(23)11-5-6-15-16(7-11)26-10-25-15/h2-7H,8-10H2,1H3
InChIKeyFEFQMBPIKKRHKQ-UHFFFAOYSA-N
MW379.77 g/mol
LogP3.02
Rot. Bonds5

About [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 30473677) has the molecular formula C18H15ClFNO5 and a molecular weight of 379.77 g/mol. Its IUPAC name is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID30473677
Molecular FormulaC18H15ClFNO5
Molecular Weight379.77 g/mol
Exact Mass379.06
IUPAC Name[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESCN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15ClFNO5/c1-21(8-12-13(19)3-2-4-14(12)20)17(22)9-24-18(23)11-5-6-15-16(7-11)26-10-25-15/h2-7H,8-10H2,1H3
InChIKeyFEFQMBPIKKRHKQ-UHFFFAOYSA-N
XLogP3.02
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.77
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 55315127
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 55313861
N-[(2-chloro-6-fluorophenyl)methyl]-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-4-oxobutanamide
CID 36558799
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46608995
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 30474693
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 55314998
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] 3,4-dichlorobenzoate
CID 55401198
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 55315201
[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201305
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 46818217
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 46684915
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 30474601

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 30473677) is [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is CN(Cc1c(F)cccc1Cl)C(=O)COC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is FEFQMBPIKKRHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO5/c1-21(8-12-13(19)3-2-4-14(12)20)17(22)9-24-18(23)11-5-6-15-16(7-11)26-10-25-15/h2-7H,8-10H2,1H3.
What are the key properties of [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 379.77 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 30473677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).