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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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).