(1-methylpyrrolidin-2-yl)methyl 2,2-bis(4-chlorophenoxy)acetate

C20H21Cl2NO4 — CID 10319363

IUPAC(1-methylpyrrolidin-2-yl)methyl 2,2-bis(4-chlorophenoxy)acetate
SMILESCN1CCCC1COC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C20H21Cl2NO4/c1-23-12-2-3-16(23)13-25-19(24)20(26-17-8-4-14(21)5-9-17)27-18-10-6-15(22)7-11-18/h4-11,16,20H,2-3,12-13H2,1H3
InChIKeyJAXUFJQVMKFWNB-UHFFFAOYSA-N
MW410.30 g/mol
LogP4.41
Rot. Bonds7

About (1-methylpyrrolidin-2-yl)methyl 2,2-bis(4-chlorophenoxy)acetate

(1-methylpyrrolidin-2-yl)methyl 2,2-bis(4-chlorophenoxy)acetate (PubChem CID 10319363) has the molecular formula C20H21Cl2NO4 and a molecular weight of 410.30 g/mol. Its IUPAC name is (1-methylpyrrolidin-2-yl)methyl 2,2-bis(4-chlorophenoxy)acetate.

Molecular Properties

Compound Name(1-methylpyrrolidin-2-yl)methyl 2,2-bis(4-chlorophenoxy)acetate
PubChem CID10319363
Molecular FormulaC20H21Cl2NO4
Molecular Weight410.30 g/mol
Exact Mass409.08
IUPAC Name(1-methylpyrrolidin-2-yl)methyl 2,2-bis(4-chlorophenoxy)acetate
SMILESCN1CCCC1COC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
InChIInChI=1S/C20H21Cl2NO4/c1-23-12-2-3-16(23)13-25-19(24)20(26-17-8-4-14(21)5-9-17)27-18-10-6-15(22)7-11-18/h4-11,16,20H,2-3,12-13H2,1H3
InChIKeyJAXUFJQVMKFWNB-UHFFFAOYSA-N
XLogP4.41
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.30
LogP ≤ 54.41
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 (1-methylpyrrolidin-2-yl)methyl 2,2-bis(4-chlorophenoxy)acetate?
The IUPAC name of (1-methylpyrrolidin-2-yl)methyl 2,2-bis(4-chlorophenoxy)acetate (CID 10319363) is (1-methylpyrrolidin-2-yl)methyl 2,2-bis(4-chlorophenoxy)acetate.
What is the SMILES notation for (1-methylpyrrolidin-2-yl)methyl 2,2-bis(4-chlorophenoxy)acetate?
The canonical SMILES for (1-methylpyrrolidin-2-yl)methyl 2,2-bis(4-chlorophenoxy)acetate is CN1CCCC1COC(=O)C(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1.
What is the InChIKey of (1-methylpyrrolidin-2-yl)methyl 2,2-bis(4-chlorophenoxy)acetate?
The InChIKey is JAXUFJQVMKFWNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO4/c1-23-12-2-3-16(23)13-25-19(24)20(26-17-8-4-14(21)5-9-17)27-18-10-6-15(22)7-11-18/h4-11,16,20H,2-3,12-13H2,1H3.
What are the key properties of (1-methylpyrrolidin-2-yl)methyl 2,2-bis(4-chlorophenoxy)acetate?
(1-methylpyrrolidin-2-yl)methyl 2,2-bis(4-chlorophenoxy)acetate has a molecular weight of 410.30 g/mol, XLogP of 4.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolidin-2-yl)methyl 2,2-bis(4-chlorophenoxy)acetate is sourced from PubChem (CID 10319363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).