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

C19H20N2O4 — CID 170735485

IUPACethyl 4-[1-(4-ethynylphenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate
SMILESC#Cc1ccc(C(C)Oc2cc(C(=O)OCC)[nH]c2C(=O)NC)cc1
InChIInChI=1S/C19H20N2O4/c1-5-13-7-9-14(10-8-13)12(3)25-16-11-15(19(23)24-6-2)21-17(16)18(22)20-4/h1,7-12,21H,6H2,2-4H3,(H,20,22)
InChIKeyVFGIYOUNGCDORY-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.67
Rot. Bonds6

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

ethyl 4-[1-(4-ethynylphenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate (PubChem CID 170735485) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is ethyl 4-[1-(4-ethynylphenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(4-ethynylphenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate
PubChem CID170735485
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Nameethyl 4-[1-(4-ethynylphenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate
SMILESC#Cc1ccc(C(C)Oc2cc(C(=O)OCC)[nH]c2C(=O)NC)cc1
InChIInChI=1S/C19H20N2O4/c1-5-13-7-9-14(10-8-13)12(3)25-16-11-15(19(23)24-6-2)21-17(16)18(22)20-4/h1,7-12,21H,6H2,2-4H3,(H,20,22)
InChIKeyVFGIYOUNGCDORY-UHFFFAOYSA-N
XLogP2.67
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[1-(4-chlorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate
CID 170735399
ethyl 5-(methylcarbamoyl)-4-[(1S)-1-phenylethoxy]-1H-pyrrole-2-carboxylate
CID 170735608
ethyl 4-[1-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate
CID 170735620
2-N-methyl-3-(1-phenylethoxy)-5-N-propan-2-yl-1H-pyrrole-2,5-dicarboxamide
CID 174177876
3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735513
5-N-(1-bicyclo[1.1.1]pentanyl)-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735431
5-N-[(1S,3S)-3-hydroxycyclopentyl]-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735592
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
3-[1-(1,3-dihydro-2-benzofuran-5-yl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide;5-N-ethyl-2-N-methyl-3-(1-phenylbutoxy)-1H-pyrrole-2,5-dicarboxamide
CID 170735628
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
5-acetyl-N-ethyl-4-[(Z)-2-methylidene-1-phenylpent-3-enoxy]-1H-pyrrole-2-carboxamide;ethane;2-N-methyl-3-(1-phenylethoxy)-5-N-(2,2,2-trifluoroethyl)-1H-pyrrole-2,5-dicarboxamide
CID 170735403
3-O-ethyl 5-O-methyl 2-amino-4-(3-ethynylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 88525048

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-ethynylphenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[1-(4-ethynylphenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate (CID 170735485) is ethyl 4-[1-(4-ethynylphenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[1-(4-ethynylphenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[1-(4-ethynylphenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate is C#Cc1ccc(C(C)Oc2cc(C(=O)OCC)[nH]c2C(=O)NC)cc1.
What is the InChIKey of ethyl 4-[1-(4-ethynylphenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate?
The InChIKey is VFGIYOUNGCDORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-5-13-7-9-14(10-8-13)12(3)25-16-11-15(19(23)24-6-2)21-17(16)18(22)20-4/h1,7-12,21H,6H2,2-4H3,(H,20,22).
What are the key properties of ethyl 4-[1-(4-ethynylphenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate?
ethyl 4-[1-(4-ethynylphenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate has a molecular weight of 340.38 g/mol, XLogP of 2.67, 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-ethynylphenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 170735485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).