2-O-[2-(4-chlorophenoxy)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C18H20ClNO5 — CID 2556524

IUPAC2-O-[2-(4-chlorophenoxy)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCCOc2ccc(Cl)cc2)c1C
InChIInChI=1S/C18H20ClNO5/c1-4-23-17(21)15-11(2)16(20-12(15)3)18(22)25-10-9-24-14-7-5-13(19)6-8-14/h5-8,20H,4,9-10H2,1-3H3
InChIKeyHKALYMSEJYBBTN-UHFFFAOYSA-N
MW365.81 g/mol
LogP3.70
Rot. Bonds7

About 2-O-[2-(4-chlorophenoxy)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-[2-(4-chlorophenoxy)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2556524) has the molecular formula C18H20ClNO5 and a molecular weight of 365.81 g/mol. Its IUPAC name is 2-O-[2-(4-chlorophenoxy)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(4-chlorophenoxy)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2556524
Molecular FormulaC18H20ClNO5
Molecular Weight365.81 g/mol
Exact Mass365.10
IUPAC Name2-O-[2-(4-chlorophenoxy)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCCOc2ccc(Cl)cc2)c1C
InChIInChI=1S/C18H20ClNO5/c1-4-23-17(21)15-11(2)16(20-12(15)3)18(22)25-10-9-24-14-7-5-13(19)6-8-14/h5-8,20H,4,9-10H2,1-3H3
InChIKeyHKALYMSEJYBBTN-UHFFFAOYSA-N
XLogP3.70
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.81
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(4-chlorophenoxy)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-[2-(4-chlorophenoxy)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2556524) is 2-O-[2-(4-chlorophenoxy)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-[2-(4-chlorophenoxy)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-[2-(4-chlorophenoxy)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCCOc2ccc(Cl)cc2)c1C.
What is the InChIKey of 2-O-[2-(4-chlorophenoxy)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is HKALYMSEJYBBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO5/c1-4-23-17(21)15-11(2)16(20-12(15)3)18(22)25-10-9-24-14-7-5-13(19)6-8-14/h5-8,20H,4,9-10H2,1-3H3.
What are the key properties of 2-O-[2-(4-chlorophenoxy)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-[2-(4-chlorophenoxy)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 365.81 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(4-chlorophenoxy)ethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2556524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).