[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-4-fluorobenzoate

C19H19ClFNO3 — CID 2570271

IUPAC[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-4-fluorobenzoate
SMILESCc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccc(F)cc2Cl)c(C)c1
InChIInChI=1S/C19H19ClFNO3/c1-10-7-11(2)17(12(3)8-10)22-18(23)13(4)25-19(24)15-6-5-14(21)9-16(15)20/h5-9,13H,1-4H3,(H,22,23)/t13-/m1/s1
InChIKeyHWXMRUBSJUMJSI-CYBMUJFWSA-N
MW363.82 g/mol
LogP4.59
Rot. Bonds4

About [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-4-fluorobenzoate

[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-4-fluorobenzoate (PubChem CID 2570271) has the molecular formula C19H19ClFNO3 and a molecular weight of 363.82 g/mol. Its IUPAC name is [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-4-fluorobenzoate
PubChem CID2570271
Molecular FormulaC19H19ClFNO3
Molecular Weight363.82 g/mol
Exact Mass363.10
IUPAC Name[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-4-fluorobenzoate
SMILESCc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccc(F)cc2Cl)c(C)c1
InChIInChI=1S/C19H19ClFNO3/c1-10-7-11(2)17(12(3)8-10)22-18(23)13(4)25-19(24)15-6-5-14(21)9-16(15)20/h5-9,13H,1-4H3,(H,22,23)/t13-/m1/s1
InChIKeyHWXMRUBSJUMJSI-CYBMUJFWSA-N
XLogP4.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-4-fluorobenzoate with MolForge

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764079
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 16529440
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 7825887
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 2570057
[1-(carbamoylamino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 16529443
[1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-methylbenzoate
CID 5101564
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 4652502
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-5-nitrobenzoate
CID 2631286
[(2R)-1-oxo-1-(2,4,6-trichloroanilino)propan-2-yl] 2,4-dimethylbenzoate
CID 8647316
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7862951
[(2R)-1-amino-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 2570251
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 8764233

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-4-fluorobenzoate?
The IUPAC name of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-4-fluorobenzoate (CID 2570271) is [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-4-fluorobenzoate.
What is the SMILES notation for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-4-fluorobenzoate?
The canonical SMILES for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-4-fluorobenzoate is Cc1cc(C)c(NC(=O)[C@@H](C)OC(=O)c2ccc(F)cc2Cl)c(C)c1.
What is the InChIKey of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-4-fluorobenzoate?
The InChIKey is HWXMRUBSJUMJSI-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19ClFNO3/c1-10-7-11(2)17(12(3)8-10)22-18(23)13(4)25-19(24)15-6-5-14(21)9-16(15)20/h5-9,13H,1-4H3,(H,22,23)/t13-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-4-fluorobenzoate?
[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-4-fluorobenzoate has a molecular weight of 363.82 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 2570271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).