[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate

C26H24F2N2O5 — CID 2413421

IUPAC[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)c1cc(C)n(-c2ccc(OC(F)F)cc2)c1C
InChIInChI=1S/C26H24F2N2O5/c1-16-13-22(17(2)30(16)20-9-11-21(12-10-20)35-26(27)28)24(32)15-34-25(33)23(29-18(3)31)14-19-7-5-4-6-8-19/h4-14,26H,15H2,1-3H3,(H,29,31)/b23-14-
InChIKeyDEHVQIUPCIJDGW-UCQKPKSFSA-N
MW482.48 g/mol
LogP4.60
Rot. Bonds9

About [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate

[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (PubChem CID 2413421) has the molecular formula C26H24F2N2O5 and a molecular weight of 482.48 g/mol. Its IUPAC name is [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
PubChem CID2413421
Molecular FormulaC26H24F2N2O5
Molecular Weight482.48 g/mol
Exact Mass482.17
IUPAC Name[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
SMILESCC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)c1cc(C)n(-c2ccc(OC(F)F)cc2)c1C
InChIInChI=1S/C26H24F2N2O5/c1-16-13-22(17(2)30(16)20-9-11-21(12-10-20)35-26(27)28)24(32)15-34-25(33)23(29-18(3)31)14-19-7-5-4-6-8-19/h4-14,26H,15H2,1-3H3,(H,29,31)/b23-14-
InChIKeyDEHVQIUPCIJDGW-UCQKPKSFSA-N
XLogP4.60
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.48
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] benzoate
CID 2454735
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] (E)-2-acetamido-3-phenylprop-2-enoate
CID 29380560
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 2477829
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-fluorobenzoate
CID 2401469
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 7284730
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(benzenesulfonyl)propanoate
CID 2414423
[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] (E)-3-(furan-2-yl)prop-2-enoate
CID 2398661
[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] 2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetate
CID 38850200
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dimethylbenzoate
CID 2398695
trans-[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2490755

Frequently Asked Questions

What is the IUPAC name of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The IUPAC name of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate (CID 2413421) is [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate.
What is the SMILES notation for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The canonical SMILES for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate is CC(=O)N/C(=C\c1ccccc1)C(=O)OCC(=O)c1cc(C)n(-c2ccc(OC(F)F)cc2)c1C.
What is the InChIKey of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
The InChIKey is DEHVQIUPCIJDGW-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H24F2N2O5/c1-16-13-22(17(2)30(16)20-9-11-21(12-10-20)35-26(27)28)24(32)15-34-25(33)23(29-18(3)31)14-19-7-5-4-6-8-19/h4-14,26H,15H2,1-3H3,(H,29,31)/b23-14-.
What are the key properties of [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate?
[2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate has a molecular weight of 482.48 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[4-(difluoromethoxy)phenyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate is sourced from PubChem (CID 2413421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).