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

C17H19ClN2O4 — CID 170735399

IUPACethyl 4-[1-(4-chlorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(OC(C)c2ccc(Cl)cc2)c(C(=O)NC)[nH]1
InChIInChI=1S/C17H19ClN2O4/c1-4-23-17(22)13-9-14(15(20-13)16(21)19-3)24-10(2)11-5-7-12(18)8-6-11/h5-10,20H,4H2,1-3H3,(H,19,21)
InChIKeyNIHSXSYJALHSDT-UHFFFAOYSA-N
MW350.80 g/mol
LogP3.34
Rot. Bonds6

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

ethyl 4-[1-(4-chlorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate (PubChem CID 170735399) has the molecular formula C17H19ClN2O4 and a molecular weight of 350.80 g/mol. Its IUPAC name is ethyl 4-[1-(4-chlorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(4-chlorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate
PubChem CID170735399
Molecular FormulaC17H19ClN2O4
Molecular Weight350.80 g/mol
Exact Mass350.10
IUPAC Nameethyl 4-[1-(4-chlorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(OC(C)c2ccc(Cl)cc2)c(C(=O)NC)[nH]1
InChIInChI=1S/C17H19ClN2O4/c1-4-23-17(22)13-9-14(15(20-13)16(21)19-3)24-10(2)11-5-7-12(18)8-6-11/h5-10,20H,4H2,1-3H3,(H,19,21)
InChIKeyNIHSXSYJALHSDT-UHFFFAOYSA-N
XLogP3.34
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
ethyl 4-[1-(4-chloro-2-fluorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate
CID 170735620
3-[(1R)-1-(3,4-difluorophenyl)ethoxy]-5-N-ethyl-2-N-methyl-1H-pyrrole-2,5-dicarboxamide
CID 170735513
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
2-N-methyl-3-(1-phenylethoxy)-5-N-propan-2-yl-1H-pyrrole-2,5-dicarboxamide
CID 174177876
5-N-[(1S,3S)-3-hydroxycyclopentyl]-2-N-methyl-3-[(1S)-1-phenylethoxy]-1H-pyrrole-2,5-dicarboxamide
CID 170735592
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
ethyl 7-(4-chlorophenyl)-1H-indole-2-carboxylate
CID 171663092
ethyl 4-chloro-5-methyl-1H-pyrrole-2-carboxylate
CID 66707189
triethyl (2R)-2-(4-chlorophenyl)propane-1,1,1-tricarboxylate
CID 11559746
ethyl 4-chloro-2-propan-2-yloxybenzoate
CID 164894970

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-chlorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[1-(4-chlorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate (CID 170735399) is ethyl 4-[1-(4-chlorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[1-(4-chlorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[1-(4-chlorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(OC(C)c2ccc(Cl)cc2)c(C(=O)NC)[nH]1.
What is the InChIKey of ethyl 4-[1-(4-chlorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate?
The InChIKey is NIHSXSYJALHSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O4/c1-4-23-17(22)13-9-14(15(20-13)16(21)19-3)24-10(2)11-5-7-12(18)8-6-11/h5-10,20H,4H2,1-3H3,(H,19,21).
What are the key properties of ethyl 4-[1-(4-chlorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate?
ethyl 4-[1-(4-chlorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate has a molecular weight of 350.80 g/mol, XLogP of 3.34, 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-chlorophenyl)ethoxy]-5-(methylcarbamoyl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 170735399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).