[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate

C15H13ClF2N2O4 — CID 55425996

IUPAC[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc(Cl)c[nH]1)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C15H13ClF2N2O4/c1-8(23-14(22)11-6-9(16)7-19-11)13(21)20-10-4-2-3-5-12(10)24-15(17)18/h2-8,15,19H,1H3,(H,20,21)
InChIKeyOHUWTQOCNRIMAL-UHFFFAOYSA-N
MW358.73 g/mol
LogP3.45
Rot. Bonds6

About [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate

[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate (PubChem CID 55425996) has the molecular formula C15H13ClF2N2O4 and a molecular weight of 358.73 g/mol. Its IUPAC name is [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate
PubChem CID55425996
Molecular FormulaC15H13ClF2N2O4
Molecular Weight358.73 g/mol
Exact Mass358.05
IUPAC Name[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESCC(OC(=O)c1cc(Cl)c[nH]1)C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C15H13ClF2N2O4/c1-8(23-14(22)11-6-9(16)7-19-11)13(21)20-10-4-2-3-5-12(10)24-15(17)18/h2-8,15,19H,1H3,(H,20,21)
InChIKeyOHUWTQOCNRIMAL-UHFFFAOYSA-N
XLogP3.45
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.73
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate
CID 41291652
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3,6-dichloropyridine-2-carboxylate
CID 46618220
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 46630049
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 55442490
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(S)-methylsulfinyl]benzoate
CID 11938895
[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11938894
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2,4,5-trimethylfuran-3-carboxylate
CID 46641324
[(2R)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976234
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 3-aminopyrazine-2-carboxylate
CID 55424165
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540214
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540281
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 8540288

Frequently Asked Questions

What is the IUPAC name of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate?
The IUPAC name of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate (CID 55425996) is [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate is CC(OC(=O)c1cc(Cl)c[nH]1)C(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate?
The InChIKey is OHUWTQOCNRIMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF2N2O4/c1-8(23-14(22)11-6-9(16)7-19-11)13(21)20-10-4-2-3-5-12(10)24-15(17)18/h2-8,15,19H,1H3,(H,20,21).
What are the key properties of [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate?
[1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate has a molecular weight of 358.73 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 4-chloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 55425996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).