[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

C12H10ClF2NO5 — CID 2423269

IUPAC[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCOC(=O)CNC(=O)COC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H10ClF2NO5/c1-20-11(18)4-16-10(17)5-21-12(19)6-2-8(14)9(15)3-7(6)13/h2-3H,4-5H2,1H3,(H,16,17)
InChIKeyJNPQPAMACFJJMN-UHFFFAOYSA-N
MW321.66 g/mol
LogP1.06
Rot. Bonds5

About [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate

[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (PubChem CID 2423269) has the molecular formula C12H10ClF2NO5 and a molecular weight of 321.66 g/mol. Its IUPAC name is [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.

Molecular Properties

Compound Name[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
PubChem CID2423269
Molecular FormulaC12H10ClF2NO5
Molecular Weight321.66 g/mol
Exact Mass321.02
IUPAC Name[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
SMILESCOC(=O)CNC(=O)COC(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H10ClF2NO5/c1-20-11(18)4-16-10(17)5-21-12(19)6-2-8(14)9(15)3-7(6)13/h2-3H,4-5H2,1H3,(H,16,17)
InChIKeyJNPQPAMACFJJMN-UHFFFAOYSA-N
XLogP1.06
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.66
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(2-Methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2095935
[2-(Cyclohexylmethylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 2363527
[2-(Cyclooctylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 4310387
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 2-chlorobenzoate
CID 2381042
[2-Oxo-2-(propan-2-ylamino)ethyl] 2-chloro-4,5-difluorobenzoate
CID 2419240
[2-(Tert-butylamino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2435802
[2-(Cyclopropylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2570348
(2-Morpholin-4-yl-2-oxoethyl) 2-chloro-4,5-difluorobenzoate
CID 2347994
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-chloro-4,5-difluorobenzoate
CID 2387444
[2-(Cyclohexylamino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 2428712
[2-(Butylamino)-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2433184
(2-Morpholin-4-yl-2-oxoethyl) 2-chloro-4-fluorobenzoate
CID 2433206

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The IUPAC name of [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate (CID 2423269) is [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate.
What is the SMILES notation for [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The canonical SMILES for [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is COC(=O)CNC(=O)COC(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
The InChIKey is JNPQPAMACFJJMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF2NO5/c1-20-11(18)4-16-10(17)5-21-12(19)6-2-8(14)9(15)3-7(6)13/h2-3H,4-5H2,1H3,(H,16,17).
What are the key properties of [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate?
[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate has a molecular weight of 321.66 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl] 2-chloro-4,5-difluorobenzoate is sourced from PubChem (CID 2423269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).