ethyl 5-[2-cyano-3-(2,3-difluorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C19H16F2N2O3 — CID 72689108

IUPACethyl 5-[2-cyano-3-(2,3-difluorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(C#N)=Cc2cccc(F)c2F)c1C
InChIInChI=1S/C19H16F2N2O3/c1-4-26-19(25)15-10(2)17(23-11(15)3)18(24)13(9-22)8-12-6-5-7-14(20)16(12)21/h5-8,23H,4H2,1-3H3
InChIKeyXQCHKRFYOOHPJW-UHFFFAOYSA-N
MW358.34 g/mol
LogP3.88
Rot. Bonds5

About ethyl 5-[2-cyano-3-(2,3-difluorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[2-cyano-3-(2,3-difluorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 72689108) has the molecular formula C19H16F2N2O3 and a molecular weight of 358.34 g/mol. Its IUPAC name is ethyl 5-[2-cyano-3-(2,3-difluorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-cyano-3-(2,3-difluorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID72689108
Molecular FormulaC19H16F2N2O3
Molecular Weight358.34 g/mol
Exact Mass358.11
IUPAC Nameethyl 5-[2-cyano-3-(2,3-difluorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)C(C#N)=Cc2cccc(F)c2F)c1C
InChIInChI=1S/C19H16F2N2O3/c1-4-26-19(25)15-10(2)17(23-11(15)3)18(24)13(9-22)8-12-6-5-7-14(20)16(12)21/h5-8,23H,4H2,1-3H3
InChIKeyXQCHKRFYOOHPJW-UHFFFAOYSA-N
XLogP3.88
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.34
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[(E)-2-cyano-3-[3-(2-methoxyethoxy)phenyl]prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55838706
ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate
CID 102204335
ethyl 5-[(2,3-difluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 60596807
ethyl 5-[3-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]-2-cyanoprop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3949229
ethyl 4-[(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 6213663
2-O-ethyl 4-O-[(2-fluorophenyl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601268
ethyl 5-[(2-fluorophenyl)carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17394287
ethyl 4-[(E)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7927654
ethyl 5-[(E)-2-cyano-3-(2,3-dimethylanilino)-3-oxoprop-1-enyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9353311
ethyl 4-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7927648
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 4-[2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 4806301

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-cyano-3-(2,3-difluorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[2-cyano-3-(2,3-difluorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 72689108) is ethyl 5-[2-cyano-3-(2,3-difluorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-cyano-3-(2,3-difluorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-cyano-3-(2,3-difluorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)C(C#N)=Cc2cccc(F)c2F)c1C.
What is the InChIKey of ethyl 5-[2-cyano-3-(2,3-difluorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is XQCHKRFYOOHPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O3/c1-4-26-19(25)15-10(2)17(23-11(15)3)18(24)13(9-22)8-12-6-5-7-14(20)16(12)21/h5-8,23H,4H2,1-3H3.
What are the key properties of ethyl 5-[2-cyano-3-(2,3-difluorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[2-cyano-3-(2,3-difluorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 358.34 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-cyano-3-(2,3-difluorophenyl)prop-2-enoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 72689108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).