ethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

C22H25FN2O4 — CID 42672749

IUPACethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESC=CCN(CC(=O)c1c(C)c(C(=O)OCC)n(C)c1C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O4/c1-6-12-25(21(27)16-8-10-17(23)11-9-16)13-18(26)19-14(3)20(22(28)29-7-2)24(5)15(19)4/h6,8-11H,1,7,12-13H2,2-5H3
InChIKeyWHGXWPCQFMTXLO-UHFFFAOYSA-N
MW400.45 g/mol
LogP3.47
Rot. Bonds8

About ethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate

ethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42672749) has the molecular formula C22H25FN2O4 and a molecular weight of 400.45 g/mol. Its IUPAC name is ethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID42672749
Molecular FormulaC22H25FN2O4
Molecular Weight400.45 g/mol
Exact Mass400.18
IUPAC Nameethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESC=CCN(CC(=O)c1c(C)c(C(=O)OCC)n(C)c1C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C22H25FN2O4/c1-6-12-25(21(27)16-8-10-17(23)11-9-16)13-18(26)19-14(3)20(22(28)29-7-2)24(5)15(19)4/h6,8-11H,1,7,12-13H2,2-5H3
InChIKeyWHGXWPCQFMTXLO-UHFFFAOYSA-N
XLogP3.47
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 4-acetyl-3,5-dimethyl-2-pyrrolecarboxylate
CID 563780
ethyl 4-(2,5-difluorobenzoyl)-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 776925
Ethyl 4-[(4-fluorophenyl)carbamoyl]-1,3,5-trimethyl-1H-pyrrole-2-carboxylate
CID 4165375
Dimethyl 5-methyl-1-[(4-methylphenyl)methyl]pyrrole-2,4-dicarboxylate
CID 3443305
dimethyl 1-(4-fluorobenzyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
CID 3727856
(5-Methoxy-1,2-dimethyl-4,7-dioxoindol-3-yl)methyl 4-fluorobenzoate
CID 10832157
1H-Pyrrole-2-carboxylic acid, 1-ethyl-3,5-dimethyl-4-[[4-(phenylmethyl)-1-piperazinyl]carbonyl]-, ethyl ester
CID 20879070
(2-fluorophenyl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2092258
[2-oxo-2-(3-phenylpropylamino)ethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2120202
4-(1,3-dioxoisoindol-2-yl)butyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2535819
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2597751
Ethyl 1,3,5-trimethyl-4-(3-propan-2-yloxypropylcarbamoyl)pyrrole-2-carboxylate
CID 3236642

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42672749) is ethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is C=CCN(CC(=O)c1c(C)c(C(=O)OCC)n(C)c1C)C(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is WHGXWPCQFMTXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O4/c1-6-12-25(21(27)16-8-10-17(23)11-9-16)13-18(26)19-14(3)20(22(28)29-7-2)24(5)15(19)4/h6,8-11H,1,7,12-13H2,2-5H3.
What are the key properties of ethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 400.45 g/mol, XLogP of 3.47, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42672749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).