[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate

C18H17ClFNO3 — CID 8625376

IUPAC[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
SMILESCc1ccc(C)c(NC(=O)[C@H](C)OC(=O)c2cc(Cl)ccc2F)c1
InChIInChI=1S/C18H17ClFNO3/c1-10-4-5-11(2)16(8-10)21-17(22)12(3)24-18(23)14-9-13(19)6-7-15(14)20/h4-9,12H,1-3H3,(H,21,22)/t12-/m0/s1
InChIKeyDQDQSNQZFRMYJY-LBPRGKRZSA-N
MW349.79 g/mol
LogP4.28
Rot. Bonds4

About [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate

[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate (PubChem CID 8625376) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
PubChem CID8625376
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC Name[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
SMILESCc1ccc(C)c(NC(=O)[C@H](C)OC(=O)c2cc(Cl)ccc2F)c1
InChIInChI=1S/C18H17ClFNO3/c1-10-4-5-11(2)16(8-10)21-17(22)12(3)24-18(23)14-9-13(19)6-7-15(14)20/h4-9,12H,1-3H3,(H,21,22)/t12-/m0/s1
InChIKeyDQDQSNQZFRMYJY-LBPRGKRZSA-N
XLogP4.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate with MolForge

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Related Compounds

[(1R)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 5-chloro-2-fluorobenzoate
CID 8620075
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664574
[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625467
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738415
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625417
[(2R)-1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549529
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975356
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620465
[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 2,4-dimethylbenzoate
CID 55416913
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310033
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771423
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771425

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate?
The IUPAC name of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate (CID 8625376) is [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate?
The canonical SMILES for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate is Cc1ccc(C)c(NC(=O)[C@H](C)OC(=O)c2cc(Cl)ccc2F)c1.
What is the InChIKey of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate?
The InChIKey is DQDQSNQZFRMYJY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c1-10-4-5-11(2)16(8-10)21-17(22)12(3)24-18(23)14-9-13(19)6-7-15(14)20/h4-9,12H,1-3H3,(H,21,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate?
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate has a molecular weight of 349.79 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 8625376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).