1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(E)-(3-nitrophenyl)methylideneamino]oxyethanone

C22H19F2N3O5 — CID 16959247

IUPAC1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(E)-(3-nitrophenyl)methylideneamino]oxyethanone
SMILESCc1cc(C(=O)CO/N=C/c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H19F2N3O5/c1-14-10-20(15(2)26(14)17-6-8-19(9-7-17)32-22(23)24)21(28)13-31-25-12-16-4-3-5-18(11-16)27(29)30/h3-12,22H,13H2,1-2H3/b25-12+
InChIKeyVABOSAVADRJRIG-BRJLIKDPSA-N
MW443.41 g/mol
LogP4.84
Rot. Bonds9

About 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(E)-(3-nitrophenyl)methylideneamino]oxyethanone

1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(E)-(3-nitrophenyl)methylideneamino]oxyethanone (PubChem CID 16959247) has the molecular formula C22H19F2N3O5 and a molecular weight of 443.41 g/mol. Its IUPAC name is 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(E)-(3-nitrophenyl)methylideneamino]oxyethanone.

Molecular Properties

Compound Name1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(E)-(3-nitrophenyl)methylideneamino]oxyethanone
PubChem CID16959247
Molecular FormulaC22H19F2N3O5
Molecular Weight443.41 g/mol
Exact Mass443.13
IUPAC Name1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(E)-(3-nitrophenyl)methylideneamino]oxyethanone
SMILESCc1cc(C(=O)CO/N=C/c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc(OC(F)F)cc1
InChIInChI=1S/C22H19F2N3O5/c1-14-10-20(15(2)26(14)17-6-8-19(9-7-17)32-22(23)24)21(28)13-31-25-12-16-4-3-5-18(11-16)27(29)30/h3-12,22H,13H2,1-2H3/b25-12+
InChIKeyVABOSAVADRJRIG-BRJLIKDPSA-N
XLogP4.84
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[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] benzoate
CID 2454735
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-fluorobenzoate
CID 2401469
trans-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2490755
(Z)-1-[4-(difluoromethoxy)phenyl]-N-[(3-nitrophenyl)methoxy]methanimine
CID 41076615
[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] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 2413421
[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] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2435528
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2398661
1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(2,3-dimethylpyridin-1-ium-1-yl)ethanone
CID 8827993
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 38850200

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(E)-(3-nitrophenyl)methylideneamino]oxyethanone?
The IUPAC name of 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(E)-(3-nitrophenyl)methylideneamino]oxyethanone (CID 16959247) is 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(E)-(3-nitrophenyl)methylideneamino]oxyethanone.
What is the SMILES notation for 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(E)-(3-nitrophenyl)methylideneamino]oxyethanone?
The canonical SMILES for 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(E)-(3-nitrophenyl)methylideneamino]oxyethanone is Cc1cc(C(=O)CO/N=C/c2cccc([N+](=O)[O-])c2)c(C)n1-c1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(E)-(3-nitrophenyl)methylideneamino]oxyethanone?
The InChIKey is VABOSAVADRJRIG-BRJLIKDPSA-N. The full InChI is InChI=1S/C22H19F2N3O5/c1-14-10-20(15(2)26(14)17-6-8-19(9-7-17)32-22(23)24)21(28)13-31-25-12-16-4-3-5-18(11-16)27(29)30/h3-12,22H,13H2,1-2H3/b25-12+.
What are the key properties of 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(E)-(3-nitrophenyl)methylideneamino]oxyethanone?
1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(E)-(3-nitrophenyl)methylideneamino]oxyethanone has a molecular weight of 443.41 g/mol, XLogP of 4.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-[(E)-(3-nitrophenyl)methylideneamino]oxyethanone is sourced from PubChem (CID 16959247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).