[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate

C22H19F2NO4 — CID 2454735

IUPAC[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H19F2NO4/c1-14-12-19(20(26)13-28-21(27)16-6-4-3-5-7-16)15(2)25(14)17-8-10-18(11-9-17)29-22(23)24/h3-12,22H,13H2,1-2H3
InChIKeyUKFKEXCFDDMZOS-UHFFFAOYSA-N
MW399.39 g/mol
LogP4.74
Rot. Bonds7

About [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate

[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate (PubChem CID 2454735) has the molecular formula C22H19F2NO4 and a molecular weight of 399.39 g/mol. Its IUPAC name is [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate.

Molecular Properties

Compound Name[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate
PubChem CID2454735
Molecular FormulaC22H19F2NO4
Molecular Weight399.39 g/mol
Exact Mass399.13
IUPAC Name[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate
SMILESCc1cc(C(=O)COC(=O)c2ccccc2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H19F2NO4/c1-14-12-19(20(26)13-28-21(27)16-6-4-3-5-7-16)15(2)25(14)17-8-10-18(11-9-17)29-22(23)24/h3-12,22H,13H2,1-2H3
InChIKeyUKFKEXCFDDMZOS-UHFFFAOYSA-N
XLogP4.74
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-bromobenzoate
CID 2454700
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2411731
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2398695
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-fluorobenzoate
CID 2401469
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-nitrobenzoate
CID 2453249
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 41350883
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(benzenesulfonyl)propanoate
CID 2414423
trans-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2490755
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 2493539
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2493674
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 2413421
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2435528

Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate?
The IUPAC name of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate (CID 2454735) is [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate.
What is the SMILES notation for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate?
The canonical SMILES for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate is Cc1cc(C(=O)COC(=O)c2ccccc2)c(C)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate?
The InChIKey is UKFKEXCFDDMZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO4/c1-14-12-19(20(26)13-28-21(27)16-6-4-3-5-7-16)15(2)25(14)17-8-10-18(11-9-17)29-22(23)24/h3-12,22H,13H2,1-2H3.
What are the key properties of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate?
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate has a molecular weight of 399.39 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate is sourced from PubChem (CID 2454735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).