[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(difluoromethoxy)benzoate

C14H11F2NO4 — CID 3971198

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(difluoromethoxy)benzoate
SMILESO=C(OCC(=O)c1ccc[nH]1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H11F2NO4/c15-14(16)21-10-5-3-9(4-6-10)13(19)20-8-12(18)11-2-1-7-17-11/h1-7,14,17H,8H2
InChIKeyINXPZOIBMPNZBL-UHFFFAOYSA-N
MW295.24 g/mol
LogP2.66
Rot. Bonds6

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(difluoromethoxy)benzoate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(difluoromethoxy)benzoate (PubChem CID 3971198) has the molecular formula C14H11F2NO4 and a molecular weight of 295.24 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(difluoromethoxy)benzoate
PubChem CID3971198
Molecular FormulaC14H11F2NO4
Molecular Weight295.24 g/mol
Exact Mass295.07
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(difluoromethoxy)benzoate
SMILESO=C(OCC(=O)c1ccc[nH]1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C14H11F2NO4/c15-14(16)21-10-5-3-9(4-6-10)13(19)20-8-12(18)11-2-1-7-17-11/h1-7,14,17H,8H2
InChIKeyINXPZOIBMPNZBL-UHFFFAOYSA-N
XLogP2.66
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.24
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-methylbenzoate
CID 3999225
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(4-hydroxyphenyl)benzoate
CID 7283950
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-formylbenzoate
CID 4674121
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(carbamoylamino)benzoate
CID 2126314
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3,4-dimethoxybenzoate
CID 3959315
[2-(methylamino)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 7569623
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(difluoromethoxy)benzoate
CID 2612428
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(tetrazol-1-yl)benzoate
CID 8902803
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 7229445
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
CID 7507040
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 2419201
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-chloro-4,5-difluorobenzoate
CID 3282695

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(difluoromethoxy)benzoate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(difluoromethoxy)benzoate (CID 3971198) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(difluoromethoxy)benzoate is O=C(OCC(=O)c1ccc[nH]1)c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(difluoromethoxy)benzoate?
The InChIKey is INXPZOIBMPNZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO4/c15-14(16)21-10-5-3-9(4-6-10)13(19)20-8-12(18)11-2-1-7-17-11/h1-7,14,17H,8H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(difluoromethoxy)benzoate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(difluoromethoxy)benzoate has a molecular weight of 295.24 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 3971198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).