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

C20H26ClNO5 — CID 139859750

IUPAC[4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate
SMILESCCOCON1C(=O)C(c2ccccc2Cl)=C(OC(=O)C(C)(C)C)C1(C)C
InChIInChI=1S/C20H26ClNO5/c1-7-25-12-26-22-17(23)15(13-10-8-9-11-14(13)21)16(20(22,5)6)27-18(24)19(2,3)4/h8-11H,7,12H2,1-6H3
InChIKeyVPROLDZYSSOAAO-UHFFFAOYSA-N
MW395.88 g/mol
LogP4.19
Rot. Bonds6

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

[4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate (PubChem CID 139859750) has the molecular formula C20H26ClNO5 and a molecular weight of 395.88 g/mol. Its IUPAC name is [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate
PubChem CID139859750
Molecular FormulaC20H26ClNO5
Molecular Weight395.88 g/mol
Exact Mass395.15
IUPAC Name[4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate
SMILESCCOCON1C(=O)C(c2ccccc2Cl)=C(OC(=O)C(C)(C)C)C1(C)C
InChIInChI=1S/C20H26ClNO5/c1-7-25-12-26-22-17(23)15(13-10-8-9-11-14(13)21)16(20(22,5)6)27-18(24)19(2,3)4/h8-11H,7,12H2,1-6H3
InChIKeyVPROLDZYSSOAAO-UHFFFAOYSA-N
XLogP4.19
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 54.19
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] 2,2-dimethylpropanoate?
The IUPAC name of [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate (CID 139859750) is [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate is CCOCON1C(=O)C(c2ccccc2Cl)=C(OC(=O)C(C)(C)C)C1(C)C.
What is the InChIKey of [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate?
The InChIKey is VPROLDZYSSOAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClNO5/c1-7-25-12-26-22-17(23)15(13-10-8-9-11-14(13)21)16(20(22,5)6)27-18(24)19(2,3)4/h8-11H,7,12H2,1-6H3.
What are the key properties of [4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate?
[4-(2-chlorophenyl)-1-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate has a molecular weight of 395.88 g/mol, XLogP of 4.19, 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-(ethoxymethoxy)-2,2-dimethyl-5-oxopyrrol-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 139859750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).