[4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclopentanecarboxylate

C21H26ClNO5 — CID 139859688

IUPAC[4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclopentanecarboxylate
SMILESCOC(C)ON1C(=O)C(c2ccccc2Cl)=C(OC(=O)C2CCCC2)C1(C)C
InChIInChI=1S/C21H26ClNO5/c1-13(26-4)28-23-19(24)17(15-11-7-8-12-16(15)22)18(21(23,2)3)27-20(25)14-9-5-6-10-14/h7-8,11-14H,5-6,9-10H2,1-4H3
InChIKeyPUEZEMOWEMLKEH-UHFFFAOYSA-N
MW407.89 g/mol
LogP4.33
Rot. Bonds6

About [4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclopentanecarboxylate

[4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclopentanecarboxylate (PubChem CID 139859688) has the molecular formula C21H26ClNO5 and a molecular weight of 407.89 g/mol. Its IUPAC name is [4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclopentanecarboxylate.

Molecular Properties

Compound Name[4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclopentanecarboxylate
PubChem CID139859688
Molecular FormulaC21H26ClNO5
Molecular Weight407.89 g/mol
Exact Mass407.15
IUPAC Name[4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclopentanecarboxylate
SMILESCOC(C)ON1C(=O)C(c2ccccc2Cl)=C(OC(=O)C2CCCC2)C1(C)C
InChIInChI=1S/C21H26ClNO5/c1-13(26-4)28-23-19(24)17(15-11-7-8-12-16(15)22)18(21(23,2)3)27-20(25)14-9-5-6-10-14/h7-8,11-14H,5-6,9-10H2,1-4H3
InChIKeyPUEZEMOWEMLKEH-UHFFFAOYSA-N
XLogP4.33
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.89
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclopentanecarboxylate?
The IUPAC name of [4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclopentanecarboxylate (CID 139859688) is [4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclopentanecarboxylate.
What is the SMILES notation for [4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclopentanecarboxylate?
The canonical SMILES for [4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclopentanecarboxylate is COC(C)ON1C(=O)C(c2ccccc2Cl)=C(OC(=O)C2CCCC2)C1(C)C.
What is the InChIKey of [4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclopentanecarboxylate?
The InChIKey is PUEZEMOWEMLKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO5/c1-13(26-4)28-23-19(24)17(15-11-7-8-12-16(15)22)18(21(23,2)3)27-20(25)14-9-5-6-10-14/h7-8,11-14H,5-6,9-10H2,1-4H3.
What are the key properties of [4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclopentanecarboxylate?
[4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclopentanecarboxylate has a molecular weight of 407.89 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)-1-(1-methoxyethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclopentanecarboxylate is sourced from PubChem (CID 139859688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).