ethyl 4-[1-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate

C17H18ClFN2O4 — CID 170735620

IUPACethyl 4-[1-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(OC(C)c2ccc(Cl)cc2F)c(C(=O)NC)[nH]1
InChIInChI=1S/C17H18ClFN2O4/c1-4-24-17(23)13-8-14(15(21-13)16(22)20-3)25-9(2)11-6-5-10(18)7-12(11)19/h5-9,21H,4H2,1-3H3,(H,20,22)
InChIKeyUOLUDOWXOVRAGR-UHFFFAOYSA-N
MW368.79 g/mol
LogP3.48
Rot. Bonds6

About ethyl 4-[1-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate

ethyl 4-[1-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate (PubChem CID 170735620) has the molecular formula C17H18ClFN2O4 and a molecular weight of 368.79 g/mol. Its IUPAC name is ethyl 4-[1-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate
PubChem CID170735620
Molecular FormulaC17H18ClFN2O4
Molecular Weight368.79 g/mol
Exact Mass368.09
IUPAC Nameethyl 4-[1-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(OC(C)c2ccc(Cl)cc2F)c(C(=O)NC)[nH]1
InChIInChI=1S/C17H18ClFN2O4/c1-4-24-17(23)13-8-14(15(21-13)16(22)20-3)25-9(2)11-6-5-10(18)7-12(11)19/h5-9,21H,4H2,1-3H3,(H,20,22)
InChIKeyUOLUDOWXOVRAGR-UHFFFAOYSA-N
XLogP3.48
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.79
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[1-(4-chlorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate
CID 170735399
3-[(1S)-1-(4-chloro-2-fluorophenyl)ethoxy]-5-N-cyclobutyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735402
ethyl 5-(methylcarbamoyl)-4-[(1S)-1-phenylethoxy]-1H-pyrrole-2-carboxylate
CID 170735608
ethyl 4-[1-(4-ethynylphenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate
CID 170735485
3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735513
3-[1-(2-fluorophenyl)ethoxy]-5-formyl-N-methyl-1H-pyrrole-2-carboxamide
CID 174203087
4-[2-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylic acid
CID 174173793
ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
CID 104980074
ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride
CID 171202939
3-[1-(4-chlorophenyl)ethoxy]-5-N-cyclopropyl-2-N-[3-[[5-(methylcarbamoyl)-4-[1-(4-methylphenyl)ethoxy]-1H-pyrrole-2-carbonyl]amino]butyl]-1H-pyrrole-2,5-dicarboxamide
CID 170735432
ethyl 2-(4-chloro-2-fluorophenyl)-3-oxopropanoate
CID 21200432
ethyl 4-chloro-2-propan-2-yloxybenzoate
CID 164894970

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[1-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate (CID 170735620) is ethyl 4-[1-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[1-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[1-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(OC(C)c2ccc(Cl)cc2F)c(C(=O)NC)[nH]1.
What is the InChIKey of ethyl 4-[1-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate?
The InChIKey is UOLUDOWXOVRAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O4/c1-4-24-17(23)13-8-14(15(21-13)16(22)20-3)25-9(2)11-6-5-10(18)7-12(11)19/h5-9,21H,4H2,1-3H3,(H,20,22).
What are the key properties of ethyl 4-[1-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate?
ethyl 4-[1-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate has a molecular weight of 368.79 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 170735620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).