[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate

C19H18ClF2NO5 — CID 8540414

IUPAC[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)[C@H](C)OC(=O)c1ccccc1OC(F)F
InChIInChI=1S/C19H18ClF2NO5/c1-10-8-14(16(26-3)9-13(10)20)23-17(24)11(2)27-18(25)12-6-4-5-7-15(12)28-19(21)22/h4-9,11,19H,1-3H3,(H,23,24)/t11-/m0/s1
InChIKeyXQENBCMFZFSILU-NSHDSACASA-N
MW413.80 g/mol
LogP4.44
Rot. Bonds7

About [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate

[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate (PubChem CID 8540414) has the molecular formula C19H18ClF2NO5 and a molecular weight of 413.80 g/mol. Its IUPAC name is [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
PubChem CID8540414
Molecular FormulaC19H18ClF2NO5
Molecular Weight413.80 g/mol
Exact Mass413.08
IUPAC Name[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
SMILESCOc1cc(Cl)c(C)cc1NC(=O)[C@H](C)OC(=O)c1ccccc1OC(F)F
InChIInChI=1S/C19H18ClF2NO5/c1-10-8-14(16(26-3)9-13(10)20)23-17(24)11(2)27-18(25)12-6-4-5-7-15(12)28-19(21)22/h4-9,11,19H,1-3H3,(H,23,24)/t11-/m0/s1
InChIKeyXQENBCMFZFSILU-NSHDSACASA-N
XLogP4.44
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.80
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate with MolForge

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Related Compounds

[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540214
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-nitrobenzoate
CID 43042529
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 46629917
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-indole-3-carboxylate
CID 9382415
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 8549965
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 46619526
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540288
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540281
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2506054
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 1H-pyrrole-2-carboxylate
CID 9310800
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 2-(difluoromethoxy)benzoate
CID 7609608
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 2691678

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate?
The IUPAC name of [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate (CID 8540414) is [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate.
What is the SMILES notation for [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate?
The canonical SMILES for [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate is COc1cc(Cl)c(C)cc1NC(=O)[C@H](C)OC(=O)c1ccccc1OC(F)F.
What is the InChIKey of [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate?
The InChIKey is XQENBCMFZFSILU-NSHDSACASA-N. The full InChI is InChI=1S/C19H18ClF2NO5/c1-10-8-14(16(26-3)9-13(10)20)23-17(24)11(2)27-18(25)12-6-4-5-7-15(12)28-19(21)22/h4-9,11,19H,1-3H3,(H,23,24)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate?
[(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate has a molecular weight of 413.80 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate is sourced from PubChem (CID 8540414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).