ethyl 4-[2-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

C20H19ClFNO5 — CID 7880581

IUPACethyl 4-[2-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H19ClFNO5/c1-4-27-20(26)19-12(3)23-11(2)18(19)16(24)10-28-17(25)8-6-13-5-7-15(22)14(21)9-13/h5-9,23H,4,10H2,1-3H3/b8-6+
InChIKeyQLCRVWQKOQTPQJ-SOFGYWHQSA-N
MW407.83 g/mol
LogP4.04
Rot. Bonds7

About ethyl 4-[2-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate

ethyl 4-[2-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 7880581) has the molecular formula C20H19ClFNO5 and a molecular weight of 407.83 g/mol. Its IUPAC name is ethyl 4-[2-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID7880581
Molecular FormulaC20H19ClFNO5
Molecular Weight407.83 g/mol
Exact Mass407.09
IUPAC Nameethyl 4-[2-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H19ClFNO5/c1-4-27-20(26)19-12(3)23-11(2)18(19)16(24)10-28-17(25)8-6-13-5-7-15(22)14(21)9-13/h5-9,23H,4,10H2,1-3H3/b8-6+
InChIKeyQLCRVWQKOQTPQJ-SOFGYWHQSA-N
XLogP4.04
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.83
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[2-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[2-[(E)-3-(3-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2429244
ethyl 4-[2-[(E)-3-(2-chlorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 8022257
ethyl 5-[2-[3-(3-fluorophenyl)prop-2-enoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4207086
ethyl 2,5-dimethyl-4-[2-[(E)-pent-2-enoyl]oxyacetyl]-1H-pyrrole-3-carboxylate
CID 8673247
ethyl 2,5-dimethyl-4-[2-(3-methylbut-2-enoyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 8759453
ethyl 4-[2-[(2E,4E)-hexa-2,4-dienoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7779008
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880700
[2-[ethyl-[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8568428
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 8568483
[2-(2-ethylanilino)-2-oxoethyl] (E)-3-(3-chloro-4-fluorophenyl)prop-2-enoate
CID 7880997
ethyl 2,5-dimethyl-4-[2-(2,3,4,5,6-pentamethylbenzoyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 7235398
ethyl 2-[3-(3-chloro-4-fluorophenyl)prop-2-enoyl-methylamino]acetate
CID 76912232

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 7880581) is ethyl 4-[2-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1C(=O)COC(=O)/C=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of ethyl 4-[2-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is QLCRVWQKOQTPQJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H19ClFNO5/c1-4-27-20(26)19-12(3)23-11(2)18(19)16(24)10-28-17(25)8-6-13-5-7-15(22)14(21)9-13/h5-9,23H,4,10H2,1-3H3/b8-6+.
What are the key properties of ethyl 4-[2-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 4-[2-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 407.83 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]oxyacetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 7880581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).