[4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclobutanecarboxylate

C20H24ClNO5 — CID 139859710

IUPAC[4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclobutanecarboxylate
SMILESCCOCON1C(=O)C(c2ccccc2Cl)=C(OC(=O)C2CCC2)C1(C)C
InChIInChI=1S/C20H24ClNO5/c1-4-25-12-26-22-18(23)16(14-10-5-6-11-15(14)21)17(20(22,2)3)27-19(24)13-8-7-9-13/h5-6,10-11,13H,4,7-9,12H2,1-3H3
InChIKeyOTWBEXLYTJYKSI-UHFFFAOYSA-N
MW393.87 g/mol
LogP3.94
Rot. Bonds7

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

[4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclobutanecarboxylate (PubChem CID 139859710) has the molecular formula C20H24ClNO5 and a molecular weight of 393.87 g/mol. Its IUPAC name is [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclobutanecarboxylate
PubChem CID139859710
Molecular FormulaC20H24ClNO5
Molecular Weight393.87 g/mol
Exact Mass393.13
IUPAC Name[4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclobutanecarboxylate
SMILESCCOCON1C(=O)C(c2ccccc2Cl)=C(OC(=O)C2CCC2)C1(C)C
InChIInChI=1S/C20H24ClNO5/c1-4-25-12-26-22-18(23)16(14-10-5-6-11-15(14)21)17(20(22,2)3)27-19(24)13-8-7-9-13/h5-6,10-11,13H,4,7-9,12H2,1-3H3
InChIKeyOTWBEXLYTJYKSI-UHFFFAOYSA-N
XLogP3.94
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.87
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclobutanecarboxylate?
The IUPAC name of [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclobutanecarboxylate (CID 139859710) is [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclobutanecarboxylate.
What is the SMILES notation for [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclobutanecarboxylate?
The canonical SMILES for [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclobutanecarboxylate is CCOCON1C(=O)C(c2ccccc2Cl)=C(OC(=O)C2CCC2)C1(C)C.
What is the InChIKey of [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclobutanecarboxylate?
The InChIKey is OTWBEXLYTJYKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO5/c1-4-25-12-26-22-18(23)16(14-10-5-6-11-15(14)21)17(20(22,2)3)27-19(24)13-8-7-9-13/h5-6,10-11,13H,4,7-9,12H2,1-3H3.
What are the key properties of [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclobutanecarboxylate?
[4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclobutanecarboxylate has a molecular weight of 393.87 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] cyclobutanecarboxylate is sourced from PubChem (CID 139859710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).